USER MOD reduce.3.24.130724 H: found=0, std=0, add=565, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 563 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 48 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 52 ASN : amide:sc= 1.01 K(o=1,f=-0.59) USER MOD Set 2.1: A 34 LYS NZ :NH3+ 171:sc= -1.49 (180deg=-1.95!) USER MOD Set 2.2: A 63 MET CE :methyl -149:sc= -0.234 (180deg=-0.993) USER MOD Single : A 1 MET CE :methyl -145:sc= -0.142 (180deg=-0.641) USER MOD Single : A 1 MET N :NH3+ -172:sc= 0.196 (180deg=-0.125) USER MOD Single : A 5 HIS : no HD1:sc= -5.48! C(o=-5.5!,f=-6.7!) USER MOD Single : A 6 LYS NZ :NH3+ 147:sc= 0.253 (180deg=0.00952) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.403 USER MOD Single : A 29 GLN : amide:sc= -3.1 K(o=-3.1,f=-0.52) USER MOD Single : A 38 ASN : amide:sc= -1.95 K(o=-2,f=-4.6!) USER MOD Single : A 43 THR OG1 : rot -21:sc= 0.312 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot -162:sc= -1.14 USER MOD Single : A 55 GLN : amide:sc= -0.354 X(o=-0.35,f=-0.56) USER MOD Single : A 57 SER OG : rot -120:sc= -1.95 USER MOD Single : A 64 SER OG : rot 180:sc= -0.923 USER MOD Single : A 72 LYS NZ :NH3+ 164:sc= -0.0602 (180deg=-0.353) USER MOD Single : A 75 ASN : amide:sc= 0 K(o=0,f=-0.77) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 9.798 7.131 16.429 1.00 10.15 N ATOM 2 CA MET A 1 9.871 6.138 15.326 1.00 9.29 C ATOM 3 C MET A 1 8.495 5.899 14.708 1.00 8.34 C ATOM 4 O MET A 1 8.385 5.581 13.524 1.00 7.76 O ATOM 5 CB MET A 1 10.440 4.816 15.843 1.00 9.20 C ATOM 6 CG MET A 1 11.841 4.943 16.422 1.00 10.16 C ATOM 7 SD MET A 1 13.038 5.549 15.217 1.00 10.60 S ATOM 8 CE MET A 1 12.928 4.276 13.962 1.00 10.46 C ATOM 0 H1 MET A 1 10.760 7.376 16.740 1.00 10.15 H new ATOM 0 H2 MET A 1 9.314 7.988 16.093 1.00 10.15 H new ATOM 0 H3 MET A 1 9.269 6.725 17.227 1.00 10.15 H new ATOM 0 HA MET A 1 10.530 6.540 14.556 1.00 9.29 H new ATOM 0 HB2 MET A 1 9.774 4.418 16.608 1.00 9.20 H new ATOM 0 HB3 MET A 1 10.457 4.093 15.027 1.00 9.20 H new ATOM 0 HG2 MET A 1 11.817 5.620 17.276 1.00 10.16 H new ATOM 0 HG3 MET A 1 12.166 3.971 16.794 1.00 10.16 H new ATOM 0 HE1 MET A 1 13.911 4.116 13.518 1.00 10.46 H new ATOM 0 HE2 MET A 1 12.579 3.348 14.415 1.00 10.46 H new ATOM 0 HE3 MET A 1 12.227 4.588 13.188 1.00 10.46 H new ATOM 18 N ASP A 2 7.450 6.056 15.514 1.00 8.30 N ATOM 19 CA ASP A 2 6.084 5.855 15.041 1.00 7.59 C ATOM 20 C ASP A 2 5.765 6.794 13.882 1.00 7.57 C ATOM 21 O ASP A 2 5.214 6.374 12.862 1.00 6.80 O ATOM 22 CB ASP A 2 5.090 6.077 16.182 1.00 7.98 C ATOM 23 CG ASP A 2 5.177 7.475 16.762 1.00 8.24 C ATOM 24 OD1 ASP A 2 4.456 8.369 16.271 1.00 8.51 O ATOM 25 OD2 ASP A 2 5.967 7.676 17.710 1.00 8.43 O1- ATOM 0 H ASP A 2 7.522 6.321 16.496 1.00 8.30 H new ATOM 0 HA ASP A 2 5.996 4.828 14.686 1.00 7.59 H new ATOM 0 HB2 ASP A 2 4.078 5.900 15.818 1.00 7.98 H new ATOM 0 HB3 ASP A 2 5.277 5.348 16.970 1.00 7.98 H new ATOM 30 N TRP A 3 6.116 8.066 14.040 1.00 8.50 N ATOM 31 CA TRP A 3 5.863 9.057 13.002 1.00 8.71 C ATOM 32 C TRP A 3 6.594 8.701 11.711 1.00 8.22 C ATOM 33 O TRP A 3 6.135 9.035 10.620 1.00 7.87 O ATOM 34 CB TRP A 3 6.264 10.459 13.474 1.00 9.94 C ATOM 35 CG TRP A 3 7.689 10.574 13.936 1.00 10.24 C ATOM 36 CD1 TRP A 3 8.517 9.564 14.338 1.00 10.46 C ATOM 37 CD2 TRP A 3 8.452 11.781 14.050 1.00 10.62 C ATOM 38 NE1 TRP A 3 9.734 10.067 14.698 1.00 10.93 N ATOM 39 CE2 TRP A 3 9.726 11.426 14.529 1.00 11.03 C ATOM 40 CE3 TRP A 3 8.180 13.129 13.793 1.00 10.86 C ATOM 41 CZ2 TRP A 3 10.727 12.367 14.756 1.00 11.64 C ATOM 42 CZ3 TRP A 3 9.174 14.063 14.019 1.00 11.49 C ATOM 43 CH2 TRP A 3 10.434 13.679 14.496 1.00 11.85 C ATOM 0 H TRP A 3 6.575 8.433 14.874 1.00 8.50 H new ATOM 0 HA TRP A 3 4.792 9.055 12.798 1.00 8.71 H new ATOM 0 HB2 TRP A 3 6.101 11.164 12.659 1.00 9.94 H new ATOM 0 HB3 TRP A 3 5.605 10.757 14.290 1.00 9.94 H new ATOM 0 HD1 TRP A 3 8.247 8.519 14.367 1.00 10.46 H new ATOM 0 HE1 TRP A 3 10.523 9.518 15.039 1.00 10.93 H new ATOM 0 HE3 TRP A 3 7.212 13.434 13.425 1.00 10.86 H new ATOM 0 HZ2 TRP A 3 11.699 12.073 15.124 1.00 11.64 H new ATOM 0 HZ3 TRP A 3 8.976 15.107 13.824 1.00 11.49 H new ATOM 0 HH2 TRP A 3 11.189 14.433 14.662 1.00 11.85 H new ATOM 54 N ARG A 4 7.728 8.018 11.838 1.00 8.33 N ATOM 55 CA ARG A 4 8.509 7.612 10.676 1.00 8.12 C ATOM 56 C ARG A 4 7.787 6.510 9.912 1.00 6.96 C ATOM 57 O ARG A 4 7.748 6.507 8.678 1.00 6.66 O ATOM 58 CB ARG A 4 9.895 7.128 11.108 1.00 8.77 C ATOM 59 CG ARG A 4 10.778 6.698 9.948 1.00 9.20 C ATOM 60 CD ARG A 4 11.010 7.839 8.971 1.00 9.68 C ATOM 61 NE ARG A 4 11.858 7.437 7.851 1.00 10.56 N ATOM 62 CZ ARG A 4 12.211 8.250 6.858 1.00 11.36 C ATOM 63 NH1 ARG A 4 11.791 9.510 6.842 1.00 11.43 N1+ ATOM 64 NH2 ARG A 4 12.985 7.804 5.879 1.00 12.22 N ATOM 0 H ARG A 4 8.126 7.735 12.734 1.00 8.33 H new ATOM 0 HA ARG A 4 8.627 8.475 10.021 1.00 8.12 H new ATOM 0 HB2 ARG A 4 10.394 7.926 11.658 1.00 8.77 H new ATOM 0 HB3 ARG A 4 9.780 6.291 11.796 1.00 8.77 H new ATOM 0 HG2 ARG A 4 11.736 6.345 10.330 1.00 9.20 H new ATOM 0 HG3 ARG A 4 10.314 5.860 9.427 1.00 9.20 H new ATOM 0 HD2 ARG A 4 10.051 8.192 8.591 1.00 9.68 H new ATOM 0 HD3 ARG A 4 11.473 8.676 9.494 1.00 9.68 H new ATOM 0 HE ARG A 4 12.200 6.476 7.829 1.00 10.56 H new ATOM 0 HH11 ARG A 4 11.195 9.859 7.593 1.00 11.43 H new ATOM 0 HH12 ARG A 4 12.064 10.129 6.079 1.00 11.43 H new ATOM 0 HH21 ARG A 4 13.310 6.837 5.886 1.00 12.22 H new ATOM 0 HH22 ARG A 4 13.255 8.427 5.118 1.00 12.22 H new ATOM 78 N HIS A 5 7.197 5.581 10.658 1.00 6.40 N ATOM 79 CA HIS A 5 6.471 4.474 10.058 1.00 5.38 C ATOM 80 C HIS A 5 5.270 5.003 9.275 1.00 4.78 C ATOM 81 O HIS A 5 4.943 4.529 8.170 1.00 4.11 O ATOM 82 CB HIS A 5 6.003 3.508 11.147 1.00 5.14 C ATOM 83 CG HIS A 5 7.125 2.960 11.975 1.00 5.76 C ATOM 84 ND1 HIS A 5 6.960 2.528 13.275 1.00 6.25 N ATOM 85 CD2 HIS A 5 8.435 2.782 11.685 1.00 6.22 C ATOM 86 CE1 HIS A 5 8.121 2.107 13.746 1.00 6.80 C ATOM 87 NE2 HIS A 5 9.030 2.251 12.801 1.00 6.78 N ATOM 0 H HIS A 5 7.209 5.575 11.678 1.00 6.40 H new ATOM 0 HA HIS A 5 7.133 3.942 9.374 1.00 5.38 H new ATOM 0 HB2 HIS A 5 5.296 4.021 11.799 1.00 5.14 H new ATOM 0 HB3 HIS A 5 5.466 2.681 10.683 1.00 5.14 H new ATOM 0 HD2 HIS A 5 8.921 3.015 10.749 1.00 6.22 H new ATOM 0 HE1 HIS A 5 8.296 1.712 14.736 1.00 6.80 H new ATOM 0 HE2 HIS A 5 10.017 2.007 12.886 1.00 6.78 H new ATOM 96 N LYS A 6 4.672 6.063 9.797 1.00 5.27 N ATOM 97 CA LYS A 6 3.530 6.647 9.133 1.00 5.05 C ATOM 98 C LYS A 6 4.021 7.745 8.204 1.00 5.54 C ATOM 99 O LYS A 6 3.253 8.333 7.435 1.00 5.47 O ATOM 100 CB LYS A 6 2.543 7.219 10.153 1.00 5.70 C ATOM 101 CG LYS A 6 1.980 6.177 11.106 1.00 5.45 C ATOM 102 CD LYS A 6 1.018 6.799 12.105 1.00 6.10 C ATOM 103 CE LYS A 6 0.437 5.753 13.043 1.00 6.27 C ATOM 104 NZ LYS A 6 -0.494 6.356 14.038 1.00 6.56 N1+ ATOM 0 H LYS A 6 4.955 6.525 10.661 1.00 5.27 H new ATOM 0 HA LYS A 6 3.010 5.879 8.561 1.00 5.05 H new ATOM 0 HB2 LYS A 6 3.041 7.997 10.732 1.00 5.70 H new ATOM 0 HB3 LYS A 6 1.719 7.696 9.621 1.00 5.70 H new ATOM 0 HG2 LYS A 6 1.465 5.402 10.537 1.00 5.45 H new ATOM 0 HG3 LYS A 6 2.797 5.691 11.640 1.00 5.45 H new ATOM 0 HD2 LYS A 6 1.537 7.562 12.685 1.00 6.10 H new ATOM 0 HD3 LYS A 6 0.210 7.299 11.571 1.00 6.10 H new ATOM 0 HE2 LYS A 6 -0.092 4.998 12.462 1.00 6.27 H new ATOM 0 HE3 LYS A 6 1.247 5.244 13.565 1.00 6.27 H new ATOM 0 HZ1 LYS A 6 -1.251 5.679 14.260 1.00 6.56 H new ATOM 0 HZ2 LYS A 6 0.029 6.588 14.907 1.00 6.56 H new ATOM 0 HZ3 LYS A 6 -0.910 7.223 13.643 1.00 6.56 H new ATOM 118 N ALA A 7 5.328 7.987 8.267 1.00 6.18 N ATOM 119 CA ALA A 7 5.966 8.964 7.407 1.00 6.81 C ATOM 120 C ALA A 7 5.966 8.415 6.004 1.00 6.18 C ATOM 121 O ALA A 7 5.629 9.108 5.044 1.00 6.24 O ATOM 122 CB ALA A 7 7.384 9.272 7.868 1.00 7.83 C ATOM 0 H ALA A 7 5.963 7.514 8.910 1.00 6.18 H new ATOM 0 HA ALA A 7 5.414 9.903 7.447 1.00 6.81 H new ATOM 0 HB1 ALA A 7 7.832 10.008 7.200 1.00 7.83 H new ATOM 0 HB2 ALA A 7 7.358 9.670 8.882 1.00 7.83 H new ATOM 0 HB3 ALA A 7 7.978 8.358 7.852 1.00 7.83 H new ATOM 128 N VAL A 8 6.342 7.144 5.897 1.00 5.69 N ATOM 129 CA VAL A 8 6.345 6.486 4.614 1.00 5.34 C ATOM 130 C VAL A 8 4.903 6.161 4.246 1.00 4.24 C ATOM 131 O VAL A 8 4.570 6.000 3.069 1.00 4.15 O ATOM 132 CB VAL A 8 7.223 5.217 4.596 1.00 5.55 C ATOM 133 CG1 VAL A 8 7.561 4.834 3.162 1.00 5.75 C ATOM 134 CG2 VAL A 8 8.498 5.437 5.402 1.00 6.55 C ATOM 0 H VAL A 8 6.644 6.563 6.679 1.00 5.69 H new ATOM 0 HA VAL A 8 6.785 7.157 3.876 1.00 5.34 H new ATOM 0 HB VAL A 8 6.664 4.401 5.054 1.00 5.55 H new ATOM 0 HG11 VAL A 8 8.181 3.937 3.161 1.00 5.75 H new ATOM 0 HG12 VAL A 8 6.641 4.640 2.611 1.00 5.75 H new ATOM 0 HG13 VAL A 8 8.104 5.650 2.686 1.00 5.75 H new ATOM 0 HG21 VAL A 8 9.104 4.532 5.378 1.00 6.55 H new ATOM 0 HG22 VAL A 8 9.063 6.264 4.971 1.00 6.55 H new ATOM 0 HG23 VAL A 8 8.240 5.673 6.434 1.00 6.55 H new ATOM 144 N CYS A 9 4.037 6.078 5.272 1.00 3.54 N ATOM 145 CA CYS A 9 2.610 5.844 5.043 1.00 2.62 C ATOM 146 C CYS A 9 2.071 6.863 4.049 1.00 2.96 C ATOM 147 O CYS A 9 1.768 6.543 2.903 1.00 2.62 O ATOM 148 CB CYS A 9 1.821 5.994 6.345 1.00 2.45 C ATOM 149 SG CYS A 9 1.006 4.480 6.912 1.00 1.43 S ATOM 0 H CYS A 9 4.301 6.169 6.253 1.00 3.54 H new ATOM 0 HA CYS A 9 2.496 4.831 4.656 1.00 2.62 H new ATOM 0 HB2 CYS A 9 2.497 6.341 7.126 1.00 2.45 H new ATOM 0 HB3 CYS A 9 1.066 6.768 6.210 1.00 2.45 H new ATOM 154 N ARG A 10 1.963 8.103 4.521 1.00 3.85 N ATOM 155 CA ARG A 10 1.452 9.210 3.711 1.00 4.48 C ATOM 156 C ARG A 10 2.371 9.527 2.534 1.00 4.75 C ATOM 157 O ARG A 10 1.942 10.114 1.540 1.00 4.85 O ATOM 158 CB ARG A 10 1.271 10.458 4.578 1.00 5.52 C ATOM 159 CG ARG A 10 0.299 10.262 5.730 1.00 6.10 C ATOM 160 CD ARG A 10 0.150 11.531 6.554 1.00 6.70 C ATOM 161 NE ARG A 10 -0.348 12.647 5.756 1.00 6.91 N ATOM 162 CZ ARG A 10 -0.577 13.864 6.244 1.00 7.57 C ATOM 163 NH1 ARG A 10 -0.354 14.125 7.527 1.00 8.09 N1+ ATOM 164 NH2 ARG A 10 -1.030 14.823 5.449 1.00 7.93 N ATOM 0 H ARG A 10 2.225 8.369 5.470 1.00 3.85 H new ATOM 0 HA ARG A 10 0.488 8.901 3.307 1.00 4.48 H new ATOM 0 HB2 ARG A 10 2.240 10.756 4.978 1.00 5.52 H new ATOM 0 HB3 ARG A 10 0.919 11.278 3.952 1.00 5.52 H new ATOM 0 HG2 ARG A 10 -0.674 9.964 5.340 1.00 6.10 H new ATOM 0 HG3 ARG A 10 0.649 9.451 6.369 1.00 6.10 H new ATOM 0 HD2 ARG A 10 -0.532 11.346 7.384 1.00 6.70 H new ATOM 0 HD3 ARG A 10 1.114 11.797 6.987 1.00 6.70 H new ATOM 0 HE ARG A 10 -0.531 12.485 4.766 1.00 6.91 H new ATOM 0 HH11 ARG A 10 -0.006 13.391 8.144 1.00 8.09 H new ATOM 0 HH12 ARG A 10 -0.531 15.059 7.896 1.00 8.09 H new ATOM 0 HH21 ARG A 10 -1.203 14.629 4.463 1.00 7.93 H new ATOM 0 HH22 ARG A 10 -1.205 15.755 5.823 1.00 7.93 H new ATOM 178 N ASP A 11 3.632 9.136 2.651 1.00 5.06 N ATOM 179 CA ASP A 11 4.619 9.387 1.606 1.00 5.61 C ATOM 180 C ASP A 11 4.566 8.328 0.504 1.00 5.08 C ATOM 181 O ASP A 11 5.448 8.274 -0.352 1.00 5.61 O ATOM 182 CB ASP A 11 6.025 9.454 2.203 1.00 6.59 C ATOM 183 CG ASP A 11 6.269 10.744 2.961 1.00 7.41 C ATOM 184 OD1 ASP A 11 7.350 11.344 2.780 1.00 7.77 O ATOM 185 OD2 ASP A 11 5.376 11.160 3.729 1.00 7.89 O1- ATOM 0 H ASP A 11 3.999 8.641 3.464 1.00 5.06 H new ATOM 0 HA ASP A 11 4.375 10.348 1.154 1.00 5.61 H new ATOM 0 HB2 ASP A 11 6.173 8.608 2.874 1.00 6.59 H new ATOM 0 HB3 ASP A 11 6.761 9.360 1.404 1.00 6.59 H new ATOM 190 N GLU A 12 3.531 7.489 0.521 1.00 4.19 N ATOM 191 CA GLU A 12 3.386 6.443 -0.472 1.00 3.98 C ATOM 192 C GLU A 12 2.771 7.015 -1.756 1.00 3.29 C ATOM 193 O GLU A 12 3.065 8.149 -2.132 1.00 3.16 O ATOM 194 CB GLU A 12 2.517 5.317 0.104 1.00 3.93 C ATOM 195 CG GLU A 12 1.065 5.715 0.334 1.00 4.52 C ATOM 196 CD GLU A 12 0.279 4.647 1.068 1.00 5.23 C ATOM 197 OE1 GLU A 12 0.248 4.683 2.316 1.00 5.69 O ATOM 198 OE2 GLU A 12 -0.308 3.773 0.395 1.00 5.68 O1- ATOM 0 H GLU A 12 2.784 7.519 1.215 1.00 4.19 H new ATOM 0 HA GLU A 12 4.365 6.036 -0.724 1.00 3.98 H new ATOM 0 HB2 GLU A 12 2.547 4.465 -0.575 1.00 3.93 H new ATOM 0 HB3 GLU A 12 2.947 4.987 1.049 1.00 3.93 H new ATOM 0 HG2 GLU A 12 1.032 6.643 0.905 1.00 4.52 H new ATOM 0 HG3 GLU A 12 0.590 5.915 -0.626 1.00 4.52 H new ATOM 205 N ASP A 13 1.925 6.239 -2.423 1.00 3.08 N ATOM 206 CA ASP A 13 1.302 6.684 -3.665 1.00 2.63 C ATOM 207 C ASP A 13 -0.195 6.886 -3.466 1.00 1.80 C ATOM 208 O ASP A 13 -0.896 5.969 -3.037 1.00 1.58 O ATOM 209 CB ASP A 13 1.562 5.684 -4.811 1.00 2.89 C ATOM 210 CG ASP A 13 1.170 6.251 -6.160 1.00 3.75 C ATOM 211 OD1 ASP A 13 1.545 7.406 -6.450 1.00 4.07 O ATOM 212 OD2 ASP A 13 0.499 5.538 -6.930 1.00 4.38 O1- ATOM 0 H ASP A 13 1.655 5.301 -2.126 1.00 3.08 H new ATOM 0 HA ASP A 13 1.752 7.637 -3.943 1.00 2.63 H new ATOM 0 HB2 ASP A 13 2.618 5.415 -4.824 1.00 2.89 H new ATOM 0 HB3 ASP A 13 1.002 4.768 -4.626 1.00 2.89 H new ATOM 217 N PRO A 14 -0.712 8.090 -3.774 1.00 1.83 N ATOM 218 CA PRO A 14 -2.133 8.392 -3.616 1.00 1.75 C ATOM 219 C PRO A 14 -3.006 7.352 -4.303 1.00 1.81 C ATOM 220 O PRO A 14 -4.168 7.166 -3.943 1.00 2.21 O ATOM 221 CB PRO A 14 -2.304 9.768 -4.278 1.00 2.45 C ATOM 222 CG PRO A 14 -1.029 10.027 -5.010 1.00 2.84 C ATOM 223 CD PRO A 14 0.034 9.242 -4.299 1.00 2.56 C ATOM 0 HA PRO A 14 -2.437 8.386 -2.569 1.00 1.75 H new ATOM 0 HB2 PRO A 14 -3.154 9.771 -4.960 1.00 2.45 H new ATOM 0 HB3 PRO A 14 -2.491 10.541 -3.532 1.00 2.45 H new ATOM 0 HG2 PRO A 14 -1.109 9.717 -6.052 1.00 2.84 H new ATOM 0 HG3 PRO A 14 -0.791 11.091 -5.011 1.00 2.84 H new ATOM 0 HD2 PRO A 14 0.831 8.934 -4.976 1.00 2.56 H new ATOM 0 HD3 PRO A 14 0.499 9.821 -3.501 1.00 2.56 H new ATOM 231 N GLU A 15 -2.439 6.673 -5.296 1.00 1.83 N ATOM 232 CA GLU A 15 -3.165 5.645 -6.023 1.00 2.05 C ATOM 233 C GLU A 15 -3.358 4.399 -5.153 1.00 1.84 C ATOM 234 O GLU A 15 -4.241 3.583 -5.416 1.00 2.30 O ATOM 235 CB GLU A 15 -2.443 5.288 -7.331 1.00 2.31 C ATOM 236 CG GLU A 15 -2.418 6.419 -8.349 1.00 3.05 C ATOM 237 CD GLU A 15 -1.739 7.671 -7.831 1.00 4.04 C ATOM 238 OE1 GLU A 15 -0.492 7.718 -7.842 1.00 4.57 O ATOM 239 OE2 GLU A 15 -2.457 8.605 -7.416 1.00 4.66 O1- ATOM 0 H GLU A 15 -1.480 6.818 -5.613 1.00 1.83 H new ATOM 0 HA GLU A 15 -4.149 6.040 -6.276 1.00 2.05 H new ATOM 0 HB2 GLU A 15 -1.418 4.996 -7.101 1.00 2.31 H new ATOM 0 HB3 GLU A 15 -2.929 4.421 -7.778 1.00 2.31 H new ATOM 0 HG2 GLU A 15 -1.903 6.079 -9.248 1.00 3.05 H new ATOM 0 HG3 GLU A 15 -3.440 6.661 -8.639 1.00 3.05 H new ATOM 246 N LEU A 16 -2.527 4.253 -4.115 1.00 1.54 N ATOM 247 CA LEU A 16 -2.634 3.107 -3.206 1.00 1.99 C ATOM 248 C LEU A 16 -3.879 3.223 -2.333 1.00 2.62 C ATOM 249 O LEU A 16 -4.289 2.259 -1.687 1.00 3.26 O ATOM 250 CB LEU A 16 -1.366 2.969 -2.342 1.00 2.13 C ATOM 251 CG LEU A 16 -0.062 2.867 -3.145 1.00 2.14 C ATOM 252 CD1 LEU A 16 0.911 1.847 -2.571 1.00 2.40 C ATOM 253 CD2 LEU A 16 -0.367 2.491 -4.564 1.00 2.38 C ATOM 0 H LEU A 16 -1.779 4.908 -3.885 1.00 1.54 H new ATOM 0 HA LEU A 16 -2.728 2.204 -3.810 1.00 1.99 H new ATOM 0 HB2 LEU A 16 -1.301 3.827 -1.673 1.00 2.13 H new ATOM 0 HB3 LEU A 16 -1.463 2.083 -1.715 1.00 2.13 H new ATOM 0 HG LEU A 16 0.412 3.847 -3.092 1.00 2.14 H new ATOM 0 HD11 LEU A 16 1.813 1.821 -3.182 1.00 2.40 H new ATOM 0 HD12 LEU A 16 1.172 2.127 -1.550 1.00 2.40 H new ATOM 0 HD13 LEU A 16 0.446 0.861 -2.569 1.00 2.40 H new ATOM 0 HD21 LEU A 16 0.562 2.420 -5.129 1.00 2.38 H new ATOM 0 HD22 LEU A 16 -0.878 1.528 -4.584 1.00 2.38 H new ATOM 0 HD23 LEU A 16 -1.007 3.251 -5.012 1.00 2.38 H new ATOM 265 N PHE A 17 -4.474 4.411 -2.321 1.00 2.64 N ATOM 266 CA PHE A 17 -5.690 4.650 -1.557 1.00 3.41 C ATOM 267 C PHE A 17 -6.896 4.713 -2.493 1.00 3.84 C ATOM 268 O PHE A 17 -8.042 4.728 -2.044 1.00 4.59 O ATOM 269 CB PHE A 17 -5.574 5.951 -0.762 1.00 3.49 C ATOM 270 CG PHE A 17 -4.444 5.954 0.227 1.00 3.24 C ATOM 271 CD1 PHE A 17 -3.192 6.427 -0.133 1.00 3.31 C ATOM 272 CD2 PHE A 17 -4.633 5.483 1.516 1.00 3.50 C ATOM 273 CE1 PHE A 17 -2.150 6.431 0.776 1.00 3.33 C ATOM 274 CE2 PHE A 17 -3.595 5.484 2.429 1.00 3.56 C ATOM 275 CZ PHE A 17 -2.352 5.959 2.058 1.00 3.33 C ATOM 0 H PHE A 17 -4.132 5.224 -2.833 1.00 2.64 H new ATOM 0 HA PHE A 17 -5.828 3.825 -0.858 1.00 3.41 H new ATOM 0 HB2 PHE A 17 -5.440 6.780 -1.456 1.00 3.49 H new ATOM 0 HB3 PHE A 17 -6.510 6.127 -0.232 1.00 3.49 H new ATOM 0 HD1 PHE A 17 -3.028 6.797 -1.135 1.00 3.31 H new ATOM 0 HD2 PHE A 17 -5.603 5.111 1.811 1.00 3.50 H new ATOM 0 HE1 PHE A 17 -1.179 6.803 0.484 1.00 3.33 H new ATOM 0 HE2 PHE A 17 -3.756 5.114 3.431 1.00 3.56 H new ATOM 0 HZ PHE A 17 -1.539 5.961 2.769 1.00 3.33 H new ATOM 285 N PHE A 18 -6.627 4.749 -3.801 1.00 3.47 N ATOM 286 CA PHE A 18 -7.689 4.811 -4.802 1.00 3.96 C ATOM 287 C PHE A 18 -7.459 3.772 -5.901 1.00 3.55 C ATOM 288 O PHE A 18 -6.418 3.783 -6.560 1.00 2.91 O ATOM 289 CB PHE A 18 -7.757 6.211 -5.413 1.00 4.23 C ATOM 290 CG PHE A 18 -8.128 7.279 -4.425 1.00 4.89 C ATOM 291 CD1 PHE A 18 -7.252 7.639 -3.412 1.00 5.32 C ATOM 292 CD2 PHE A 18 -9.351 7.925 -4.509 1.00 5.32 C ATOM 293 CE1 PHE A 18 -7.591 8.622 -2.501 1.00 5.95 C ATOM 294 CE2 PHE A 18 -9.695 8.908 -3.601 1.00 5.93 C ATOM 295 CZ PHE A 18 -8.814 9.257 -2.596 1.00 6.17 C ATOM 0 H PHE A 18 -5.684 4.736 -4.188 1.00 3.47 H new ATOM 0 HA PHE A 18 -8.636 4.590 -4.310 1.00 3.96 H new ATOM 0 HB2 PHE A 18 -6.790 6.454 -5.853 1.00 4.23 H new ATOM 0 HB3 PHE A 18 -8.485 6.210 -6.225 1.00 4.23 H new ATOM 0 HD1 PHE A 18 -6.294 7.146 -3.334 1.00 5.32 H new ATOM 0 HD2 PHE A 18 -10.043 7.657 -5.293 1.00 5.32 H new ATOM 0 HE1 PHE A 18 -6.901 8.893 -1.716 1.00 5.95 H new ATOM 0 HE2 PHE A 18 -10.652 9.403 -3.677 1.00 5.93 H new ATOM 0 HZ PHE A 18 -9.081 10.025 -1.885 1.00 6.17 H new ATOM 305 N PRO A 19 -8.426 2.861 -6.120 1.00 4.05 N ATOM 306 CA PRO A 19 -8.306 1.818 -7.148 1.00 3.82 C ATOM 307 C PRO A 19 -8.152 2.395 -8.553 1.00 3.22 C ATOM 308 O PRO A 19 -8.871 3.317 -8.939 1.00 3.47 O ATOM 309 CB PRO A 19 -9.626 1.043 -7.037 1.00 4.70 C ATOM 310 CG PRO A 19 -10.163 1.374 -5.688 1.00 5.41 C ATOM 311 CD PRO A 19 -9.702 2.771 -5.392 1.00 5.00 C ATOM 0 HA PRO A 19 -7.419 1.204 -6.992 1.00 3.82 H new ATOM 0 HB2 PRO A 19 -10.323 1.339 -7.821 1.00 4.70 H new ATOM 0 HB3 PRO A 19 -9.463 -0.029 -7.143 1.00 4.70 H new ATOM 0 HG2 PRO A 19 -11.251 1.311 -5.675 1.00 5.41 H new ATOM 0 HG3 PRO A 19 -9.794 0.674 -4.938 1.00 5.41 H new ATOM 0 HD2 PRO A 19 -10.419 3.515 -5.741 1.00 5.00 H new ATOM 0 HD3 PRO A 19 -9.569 2.934 -4.322 1.00 5.00 H new ATOM 319 N VAL A 20 -7.208 1.846 -9.317 1.00 2.75 N ATOM 320 CA VAL A 20 -6.965 2.297 -10.680 1.00 2.39 C ATOM 321 C VAL A 20 -7.979 1.705 -11.649 1.00 2.36 C ATOM 322 O VAL A 20 -8.542 0.637 -11.404 1.00 2.67 O ATOM 323 CB VAL A 20 -5.552 1.915 -11.150 1.00 2.54 C ATOM 324 CG1 VAL A 20 -5.253 2.524 -12.511 1.00 2.80 C ATOM 325 CG2 VAL A 20 -4.525 2.345 -10.121 1.00 2.90 C ATOM 0 H VAL A 20 -6.600 1.087 -9.011 1.00 2.75 H new ATOM 0 HA VAL A 20 -7.064 3.382 -10.673 1.00 2.39 H new ATOM 0 HB VAL A 20 -5.500 0.831 -11.254 1.00 2.54 H new ATOM 0 HG11 VAL A 20 -4.248 2.240 -12.824 1.00 2.80 H new ATOM 0 HG12 VAL A 20 -5.976 2.159 -13.240 1.00 2.80 H new ATOM 0 HG13 VAL A 20 -5.320 3.610 -12.446 1.00 2.80 H new ATOM 0 HG21 VAL A 20 -3.528 2.069 -10.465 1.00 2.90 H new ATOM 0 HG22 VAL A 20 -4.576 3.425 -9.985 1.00 2.90 H new ATOM 0 HG23 VAL A 20 -4.731 1.850 -9.172 1.00 2.90 H new ATOM 335 N GLY A 21 -8.207 2.409 -12.749 1.00 2.42 N ATOM 336 CA GLY A 21 -9.151 1.943 -13.746 1.00 2.52 C ATOM 337 C GLY A 21 -9.248 2.858 -14.955 1.00 2.65 C ATOM 338 O GLY A 21 -9.921 2.526 -15.931 1.00 3.01 O ATOM 0 H GLY A 21 -7.754 3.296 -12.969 1.00 2.42 H new ATOM 0 HA2 GLY A 21 -8.858 0.946 -14.076 1.00 2.52 H new ATOM 0 HA3 GLY A 21 -10.136 1.851 -13.289 1.00 2.52 H new ATOM 342 N ASN A 22 -8.583 4.012 -14.903 1.00 2.69 N ATOM 343 CA ASN A 22 -8.623 4.958 -16.009 1.00 3.11 C ATOM 344 C ASN A 22 -7.227 5.281 -16.542 1.00 3.00 C ATOM 345 O ASN A 22 -7.096 5.850 -17.626 1.00 3.47 O ATOM 346 CB ASN A 22 -9.319 6.247 -15.573 1.00 3.74 C ATOM 347 CG ASN A 22 -10.748 6.010 -15.122 1.00 3.98 C ATOM 348 OD1 ASN A 22 -11.680 6.061 -15.924 1.00 4.04 O ATOM 349 ND2 ASN A 22 -10.925 5.749 -13.832 1.00 4.46 N ATOM 0 H ASN A 22 -8.014 4.310 -14.110 1.00 2.69 H new ATOM 0 HA ASN A 22 -9.185 4.489 -16.816 1.00 3.11 H new ATOM 0 HB2 ASN A 22 -8.755 6.703 -14.759 1.00 3.74 H new ATOM 0 HB3 ASN A 22 -9.315 6.956 -16.401 1.00 3.74 H new ATOM 0 HD21 ASN A 22 -11.864 5.581 -13.470 1.00 4.46 H new ATOM 0 HD22 ASN A 22 -10.122 5.717 -13.203 1.00 4.46 H new ATOM 356 N SER A 23 -6.180 4.925 -15.795 1.00 2.51 N ATOM 357 CA SER A 23 -4.820 5.208 -16.241 1.00 2.53 C ATOM 358 C SER A 23 -3.873 4.039 -16.004 1.00 2.10 C ATOM 359 O SER A 23 -4.099 3.198 -15.134 1.00 1.90 O ATOM 360 CB SER A 23 -4.284 6.445 -15.519 1.00 2.85 C ATOM 361 OG SER A 23 -4.257 6.245 -14.119 1.00 2.71 O ATOM 0 H SER A 23 -6.247 4.449 -14.895 1.00 2.51 H new ATOM 0 HA SER A 23 -4.866 5.384 -17.316 1.00 2.53 H new ATOM 0 HB2 SER A 23 -3.280 6.672 -15.877 1.00 2.85 H new ATOM 0 HB3 SER A 23 -4.909 7.307 -15.755 1.00 2.85 H new ATOM 0 HG SER A 23 -3.909 7.049 -13.680 1.00 2.71 H new ATOM 367 N GLY A 24 -2.807 4.007 -16.797 1.00 2.24 N ATOM 368 CA GLY A 24 -1.794 2.980 -16.660 1.00 1.95 C ATOM 369 C GLY A 24 -0.710 3.406 -15.692 1.00 1.72 C ATOM 370 O GLY A 24 -0.287 2.621 -14.844 1.00 1.47 O ATOM 0 H GLY A 24 -2.627 4.683 -17.540 1.00 2.24 H new ATOM 0 HA2 GLY A 24 -2.254 2.056 -16.311 1.00 1.95 H new ATOM 0 HA3 GLY A 24 -1.353 2.768 -17.634 1.00 1.95 H new ATOM 374 N PRO A 25 -0.236 4.659 -15.800 1.00 1.91 N ATOM 375 CA PRO A 25 0.775 5.204 -14.902 1.00 1.84 C ATOM 376 C PRO A 25 0.410 4.968 -13.453 1.00 1.53 C ATOM 377 O PRO A 25 1.280 4.901 -12.590 1.00 1.42 O ATOM 378 CB PRO A 25 0.798 6.694 -15.233 1.00 2.19 C ATOM 379 CG PRO A 25 0.363 6.761 -16.652 1.00 2.48 C ATOM 380 CD PRO A 25 -0.633 5.646 -16.828 1.00 2.31 C ATOM 0 HA PRO A 25 1.748 4.732 -15.034 1.00 1.84 H new ATOM 0 HB2 PRO A 25 0.126 7.256 -14.584 1.00 2.19 H new ATOM 0 HB3 PRO A 25 1.795 7.115 -15.102 1.00 2.19 H new ATOM 0 HG2 PRO A 25 -0.088 7.727 -16.878 1.00 2.48 H new ATOM 0 HG3 PRO A 25 1.210 6.639 -17.327 1.00 2.48 H new ATOM 0 HD2 PRO A 25 -1.655 5.994 -16.676 1.00 2.31 H new ATOM 0 HD3 PRO A 25 -0.586 5.221 -17.831 1.00 2.31 H new ATOM 388 N ALA A 26 -0.883 4.845 -13.185 1.00 1.49 N ATOM 389 CA ALA A 26 -1.340 4.630 -11.816 1.00 1.32 C ATOM 390 C ALA A 26 -0.744 3.351 -11.264 1.00 1.06 C ATOM 391 O ALA A 26 -0.451 3.252 -10.081 1.00 0.93 O ATOM 392 CB ALA A 26 -2.855 4.548 -11.745 1.00 1.52 C ATOM 0 H ALA A 26 -1.625 4.889 -13.884 1.00 1.49 H new ATOM 0 HA ALA A 26 -1.011 5.480 -11.219 1.00 1.32 H new ATOM 0 HB1 ALA A 26 -3.163 4.387 -10.712 1.00 1.52 H new ATOM 0 HB2 ALA A 26 -3.287 5.479 -12.112 1.00 1.52 H new ATOM 0 HB3 ALA A 26 -3.204 3.719 -12.360 1.00 1.52 H new ATOM 398 N LEU A 27 -0.574 2.377 -12.130 1.00 1.12 N ATOM 399 CA LEU A 27 0.003 1.106 -11.734 1.00 1.08 C ATOM 400 C LEU A 27 1.468 1.286 -11.403 1.00 1.01 C ATOM 401 O LEU A 27 1.976 0.714 -10.440 1.00 0.98 O ATOM 402 CB LEU A 27 -0.145 0.088 -12.854 1.00 1.35 C ATOM 403 CG LEU A 27 -1.587 -0.272 -13.229 1.00 1.62 C ATOM 404 CD1 LEU A 27 -2.483 -0.253 -12.001 1.00 2.10 C ATOM 405 CD2 LEU A 27 -2.115 0.681 -14.288 1.00 2.05 C ATOM 0 H LEU A 27 -0.827 2.438 -13.116 1.00 1.12 H new ATOM 0 HA LEU A 27 -0.525 0.743 -10.852 1.00 1.08 H new ATOM 0 HB2 LEU A 27 0.358 0.473 -13.741 1.00 1.35 H new ATOM 0 HB3 LEU A 27 0.376 -0.825 -12.564 1.00 1.35 H new ATOM 0 HG LEU A 27 -1.591 -1.282 -13.639 1.00 1.62 H new ATOM 0 HD11 LEU A 27 -3.502 -0.511 -12.290 1.00 2.10 H new ATOM 0 HD12 LEU A 27 -2.118 -0.977 -11.273 1.00 2.10 H new ATOM 0 HD13 LEU A 27 -2.473 0.743 -11.559 1.00 2.10 H new ATOM 0 HD21 LEU A 27 -3.140 0.411 -14.542 1.00 2.05 H new ATOM 0 HD22 LEU A 27 -2.093 1.701 -13.903 1.00 2.05 H new ATOM 0 HD23 LEU A 27 -1.491 0.616 -15.179 1.00 2.05 H new ATOM 417 N ALA A 28 2.146 2.078 -12.215 1.00 1.16 N ATOM 418 CA ALA A 28 3.553 2.349 -11.990 1.00 1.33 C ATOM 419 C ALA A 28 3.708 3.198 -10.745 1.00 1.26 C ATOM 420 O ALA A 28 4.650 3.035 -9.966 1.00 1.31 O ATOM 421 CB ALA A 28 4.170 3.038 -13.198 1.00 1.68 C ATOM 0 H ALA A 28 1.747 2.542 -13.031 1.00 1.16 H new ATOM 0 HA ALA A 28 4.080 1.406 -11.845 1.00 1.33 H new ATOM 0 HB1 ALA A 28 5.225 3.232 -13.007 1.00 1.68 H new ATOM 0 HB2 ALA A 28 4.072 2.395 -14.073 1.00 1.68 H new ATOM 0 HB3 ALA A 28 3.656 3.981 -13.381 1.00 1.68 H new ATOM 427 N GLN A 29 2.749 4.093 -10.556 1.00 1.24 N ATOM 428 CA GLN A 29 2.758 4.981 -9.398 1.00 1.29 C ATOM 429 C GLN A 29 2.478 4.167 -8.148 1.00 1.03 C ATOM 430 O GLN A 29 3.199 4.236 -7.141 1.00 1.10 O ATOM 431 CB GLN A 29 1.691 6.073 -9.567 1.00 1.50 C ATOM 432 CG GLN A 29 2.068 7.136 -10.589 1.00 1.85 C ATOM 433 CD GLN A 29 1.080 8.289 -10.643 1.00 1.88 C ATOM 434 OE1 GLN A 29 1.459 9.430 -10.908 1.00 2.46 O ATOM 435 NE2 GLN A 29 -0.196 8.001 -10.400 1.00 2.13 N ATOM 0 H GLN A 29 1.957 4.225 -11.185 1.00 1.24 H new ATOM 0 HA GLN A 29 3.734 5.459 -9.310 1.00 1.29 H new ATOM 0 HB2 GLN A 29 0.751 5.609 -9.867 1.00 1.50 H new ATOM 0 HB3 GLN A 29 1.517 6.552 -8.604 1.00 1.50 H new ATOM 0 HG2 GLN A 29 3.058 7.525 -10.351 1.00 1.85 H new ATOM 0 HG3 GLN A 29 2.134 6.676 -11.575 1.00 1.85 H new ATOM 0 HE21 GLN A 29 -0.470 7.043 -10.184 1.00 2.13 H new ATOM 0 HE22 GLN A 29 -0.900 8.739 -10.430 1.00 2.13 H new ATOM 444 N ILE A 30 1.428 3.368 -8.244 1.00 0.85 N ATOM 445 CA ILE A 30 1.038 2.487 -7.177 1.00 0.87 C ATOM 446 C ILE A 30 2.139 1.488 -6.858 1.00 0.85 C ATOM 447 O ILE A 30 2.415 1.190 -5.696 1.00 1.00 O ATOM 448 CB ILE A 30 -0.238 1.705 -7.550 1.00 1.07 C ATOM 449 CG1 ILE A 30 -1.463 2.615 -7.527 1.00 1.31 C ATOM 450 CG2 ILE A 30 -0.420 0.526 -6.621 1.00 1.39 C ATOM 451 CD1 ILE A 30 -2.766 1.890 -7.775 1.00 1.41 C ATOM 0 H ILE A 30 0.828 3.318 -9.067 1.00 0.85 H new ATOM 0 HA ILE A 30 0.848 3.110 -6.303 1.00 0.87 H new ATOM 0 HB ILE A 30 -0.126 1.328 -8.566 1.00 1.07 H new ATOM 0 HG12 ILE A 30 -1.515 3.115 -6.560 1.00 1.31 H new ATOM 0 HG13 ILE A 30 -1.341 3.392 -8.282 1.00 1.31 H new ATOM 0 HG21 ILE A 30 -1.324 -0.017 -6.895 1.00 1.39 H new ATOM 0 HG22 ILE A 30 0.441 -0.138 -6.702 1.00 1.39 H new ATOM 0 HG23 ILE A 30 -0.508 0.882 -5.594 1.00 1.39 H new ATOM 0 HD11 ILE A 30 -3.590 2.602 -7.743 1.00 1.41 H new ATOM 0 HD12 ILE A 30 -2.736 1.413 -8.755 1.00 1.41 H new ATOM 0 HD13 ILE A 30 -2.912 1.131 -7.006 1.00 1.41 H new ATOM 463 N ALA A 31 2.759 0.983 -7.902 1.00 0.86 N ATOM 464 CA ALA A 31 3.822 0.005 -7.768 1.00 1.12 C ATOM 465 C ALA A 31 4.980 0.580 -6.975 1.00 1.15 C ATOM 466 O ALA A 31 5.686 -0.135 -6.273 1.00 1.34 O ATOM 467 CB ALA A 31 4.292 -0.456 -9.139 1.00 1.36 C ATOM 0 H ALA A 31 2.543 1.236 -8.866 1.00 0.86 H new ATOM 0 HA ALA A 31 3.432 -0.857 -7.227 1.00 1.12 H new ATOM 0 HB1 ALA A 31 5.090 -1.190 -9.022 1.00 1.36 H new ATOM 0 HB2 ALA A 31 3.458 -0.909 -9.676 1.00 1.36 H new ATOM 0 HB3 ALA A 31 4.665 0.399 -9.702 1.00 1.36 H new ATOM 473 N ASP A 32 5.173 1.880 -7.086 1.00 1.13 N ATOM 474 CA ASP A 32 6.277 2.520 -6.397 1.00 1.35 C ATOM 475 C ASP A 32 5.992 2.583 -4.922 1.00 1.35 C ATOM 476 O ASP A 32 6.853 2.300 -4.089 1.00 1.51 O ATOM 477 CB ASP A 32 6.546 3.920 -6.955 1.00 1.57 C ATOM 478 CG ASP A 32 7.040 3.888 -8.387 1.00 1.77 C ATOM 479 OD1 ASP A 32 8.044 3.194 -8.654 1.00 1.97 O ATOM 480 OD2 ASP A 32 6.428 4.564 -9.242 1.00 2.21 O1- ATOM 0 H ASP A 32 4.588 2.507 -7.639 1.00 1.13 H new ATOM 0 HA ASP A 32 7.175 1.924 -6.561 1.00 1.35 H new ATOM 0 HB2 ASP A 32 5.631 4.511 -6.903 1.00 1.57 H new ATOM 0 HB3 ASP A 32 7.285 4.421 -6.330 1.00 1.57 H new ATOM 485 N ALA A 33 4.769 2.950 -4.606 1.00 1.25 N ATOM 486 CA ALA A 33 4.362 3.048 -3.224 1.00 1.40 C ATOM 487 C ALA A 33 4.266 1.672 -2.582 1.00 1.47 C ATOM 488 O ALA A 33 4.562 1.512 -1.403 1.00 1.68 O ATOM 489 CB ALA A 33 3.058 3.796 -3.119 1.00 1.46 C ATOM 0 H ALA A 33 4.044 3.184 -5.284 1.00 1.25 H new ATOM 0 HA ALA A 33 5.121 3.607 -2.677 1.00 1.40 H new ATOM 0 HB1 ALA A 33 2.761 3.864 -2.073 1.00 1.46 H new ATOM 0 HB2 ALA A 33 3.180 4.799 -3.527 1.00 1.46 H new ATOM 0 HB3 ALA A 33 2.289 3.267 -3.681 1.00 1.46 H new ATOM 495 N LYS A 34 3.839 0.677 -3.357 1.00 1.40 N ATOM 496 CA LYS A 34 3.713 -0.676 -2.832 1.00 1.66 C ATOM 497 C LYS A 34 5.086 -1.259 -2.488 1.00 1.71 C ATOM 498 O LYS A 34 5.216 -2.001 -1.516 1.00 2.01 O ATOM 499 CB LYS A 34 2.958 -1.586 -3.811 1.00 1.75 C ATOM 500 CG LYS A 34 3.806 -2.120 -4.952 1.00 1.91 C ATOM 501 CD LYS A 34 3.008 -3.040 -5.863 1.00 2.07 C ATOM 502 CE LYS A 34 3.061 -4.484 -5.388 1.00 2.56 C ATOM 503 NZ LYS A 34 2.567 -4.634 -3.991 1.00 2.85 N1+ ATOM 0 H LYS A 34 3.578 0.782 -4.337 1.00 1.40 H new ATOM 0 HA LYS A 34 3.129 -0.623 -1.913 1.00 1.66 H new ATOM 0 HB2 LYS A 34 2.542 -2.428 -3.258 1.00 1.75 H new ATOM 0 HB3 LYS A 34 2.117 -1.032 -4.228 1.00 1.75 H new ATOM 0 HG2 LYS A 34 4.201 -1.287 -5.533 1.00 1.91 H new ATOM 0 HG3 LYS A 34 4.661 -2.661 -4.547 1.00 1.91 H new ATOM 0 HD2 LYS A 34 1.971 -2.706 -5.899 1.00 2.07 H new ATOM 0 HD3 LYS A 34 3.399 -2.976 -6.878 1.00 2.07 H new ATOM 0 HE2 LYS A 34 2.461 -5.106 -6.053 1.00 2.56 H new ATOM 0 HE3 LYS A 34 4.087 -4.848 -5.450 1.00 2.56 H new ATOM 0 HZ1 LYS A 34 2.477 -5.644 -3.761 1.00 2.85 H new ATOM 0 HZ2 LYS A 34 3.240 -4.189 -3.335 1.00 2.85 H new ATOM 0 HZ3 LYS A 34 1.639 -4.174 -3.900 1.00 2.85 H new ATOM 517 N LEU A 35 6.117 -0.926 -3.275 1.00 1.51 N ATOM 518 CA LEU A 35 7.460 -1.434 -2.988 1.00 1.62 C ATOM 519 C LEU A 35 8.026 -0.741 -1.762 1.00 1.70 C ATOM 520 O LEU A 35 8.661 -1.364 -0.912 1.00 1.88 O ATOM 521 CB LEU A 35 8.406 -1.242 -4.179 1.00 1.54 C ATOM 522 CG LEU A 35 8.283 -2.291 -5.286 1.00 1.68 C ATOM 523 CD1 LEU A 35 8.774 -3.640 -4.786 1.00 2.31 C ATOM 524 CD2 LEU A 35 6.849 -2.393 -5.769 1.00 1.65 C ATOM 0 H LEU A 35 6.050 -0.323 -4.095 1.00 1.51 H new ATOM 0 HA LEU A 35 7.376 -2.504 -2.798 1.00 1.62 H new ATOM 0 HB2 LEU A 35 8.224 -0.258 -4.611 1.00 1.54 H new ATOM 0 HB3 LEU A 35 9.432 -1.244 -3.811 1.00 1.54 H new ATOM 0 HG LEU A 35 8.904 -1.983 -6.127 1.00 1.68 H new ATOM 0 HD11 LEU A 35 8.682 -4.379 -5.582 1.00 2.31 H new ATOM 0 HD12 LEU A 35 9.819 -3.559 -4.486 1.00 2.31 H new ATOM 0 HD13 LEU A 35 8.174 -3.951 -3.931 1.00 2.31 H new ATOM 0 HD21 LEU A 35 6.783 -3.144 -6.556 1.00 1.65 H new ATOM 0 HD22 LEU A 35 6.205 -2.680 -4.938 1.00 1.65 H new ATOM 0 HD23 LEU A 35 6.527 -1.428 -6.161 1.00 1.65 H new ATOM 536 N VAL A 36 7.786 0.557 -1.686 1.00 1.67 N ATOM 537 CA VAL A 36 8.255 1.360 -0.560 1.00 1.92 C ATOM 538 C VAL A 36 7.499 1.004 0.721 1.00 2.27 C ATOM 539 O VAL A 36 8.101 0.822 1.779 1.00 2.56 O ATOM 540 CB VAL A 36 8.104 2.868 -0.844 1.00 2.08 C ATOM 541 CG1 VAL A 36 8.566 3.691 0.350 1.00 2.44 C ATOM 542 CG2 VAL A 36 8.883 3.255 -2.092 1.00 1.96 C ATOM 0 H VAL A 36 7.268 1.082 -2.391 1.00 1.67 H new ATOM 0 HA VAL A 36 9.313 1.134 -0.424 1.00 1.92 H new ATOM 0 HB VAL A 36 7.048 3.079 -1.015 1.00 2.08 H new ATOM 0 HG11 VAL A 36 8.451 4.752 0.127 1.00 2.44 H new ATOM 0 HG12 VAL A 36 7.964 3.436 1.222 1.00 2.44 H new ATOM 0 HG13 VAL A 36 9.614 3.476 0.557 1.00 2.44 H new ATOM 0 HG21 VAL A 36 8.765 4.323 -2.278 1.00 1.96 H new ATOM 0 HG22 VAL A 36 9.939 3.026 -1.948 1.00 1.96 H new ATOM 0 HG23 VAL A 36 8.504 2.694 -2.946 1.00 1.96 H new ATOM 552 N CYS A 37 6.177 0.908 0.614 1.00 2.30 N ATOM 553 CA CYS A 37 5.332 0.570 1.757 1.00 2.78 C ATOM 554 C CYS A 37 5.670 -0.820 2.287 1.00 3.05 C ATOM 555 O CYS A 37 5.456 -1.116 3.462 1.00 3.55 O ATOM 556 CB CYS A 37 3.851 0.639 1.354 1.00 2.92 C ATOM 557 SG CYS A 37 2.677 0.062 2.630 1.00 2.70 S ATOM 0 H CYS A 37 5.665 1.060 -0.255 1.00 2.30 H new ATOM 0 HA CYS A 37 5.519 1.293 2.551 1.00 2.78 H new ATOM 0 HB2 CYS A 37 3.607 1.670 1.097 1.00 2.92 H new ATOM 0 HB3 CYS A 37 3.707 0.043 0.453 1.00 2.92 H new ATOM 562 N ASN A 38 6.198 -1.670 1.411 1.00 2.91 N ATOM 563 CA ASN A 38 6.565 -3.028 1.793 1.00 3.45 C ATOM 564 C ASN A 38 7.921 -3.066 2.493 1.00 3.36 C ATOM 565 O ASN A 38 8.157 -3.921 3.346 1.00 3.83 O ATOM 566 CB ASN A 38 6.585 -3.938 0.565 1.00 3.70 C ATOM 567 CG ASN A 38 5.193 -4.244 0.049 1.00 3.92 C ATOM 568 OD1 ASN A 38 4.265 -3.456 0.227 1.00 4.18 O ATOM 569 ND2 ASN A 38 5.041 -5.397 -0.594 1.00 4.10 N ATOM 0 H ASN A 38 6.381 -1.442 0.434 1.00 2.91 H new ATOM 0 HA ASN A 38 5.813 -3.388 2.495 1.00 3.45 H new ATOM 0 HB2 ASN A 38 7.166 -3.464 -0.226 1.00 3.70 H new ATOM 0 HB3 ASN A 38 7.090 -4.871 0.816 1.00 3.70 H new ATOM 0 HD21 ASN A 38 4.127 -5.659 -0.963 1.00 4.10 H new ATOM 0 HD22 ASN A 38 5.839 -6.020 -0.719 1.00 4.10 H new ATOM 576 N ARG A 39 8.810 -2.141 2.137 1.00 2.85 N ATOM 577 CA ARG A 39 10.137 -2.102 2.749 1.00 2.71 C ATOM 578 C ARG A 39 10.165 -1.189 3.975 1.00 2.32 C ATOM 579 O ARG A 39 11.164 -1.134 4.692 1.00 2.32 O ATOM 580 CB ARG A 39 11.175 -1.631 1.728 1.00 2.85 C ATOM 581 CG ARG A 39 11.278 -2.530 0.507 1.00 3.52 C ATOM 582 CD ARG A 39 12.318 -2.016 -0.476 1.00 4.09 C ATOM 583 NE ARG A 39 12.000 -0.674 -0.958 1.00 4.53 N ATOM 584 CZ ARG A 39 12.747 -0.005 -1.833 1.00 5.23 C ATOM 585 NH1 ARG A 39 13.854 -0.548 -2.324 1.00 5.50 N1+ ATOM 586 NH2 ARG A 39 12.385 1.211 -2.218 1.00 5.96 N ATOM 0 H ARG A 39 8.640 -1.418 1.438 1.00 2.85 H new ATOM 0 HA ARG A 39 10.380 -3.113 3.076 1.00 2.71 H new ATOM 0 HB2 ARG A 39 10.923 -0.621 1.405 1.00 2.85 H new ATOM 0 HB3 ARG A 39 12.150 -1.577 2.212 1.00 2.85 H new ATOM 0 HG2 ARG A 39 11.539 -3.541 0.819 1.00 3.52 H new ATOM 0 HG3 ARG A 39 10.308 -2.589 0.014 1.00 3.52 H new ATOM 0 HD2 ARG A 39 13.297 -2.006 0.004 1.00 4.09 H new ATOM 0 HD3 ARG A 39 12.385 -2.699 -1.323 1.00 4.09 H new ATOM 0 HE ARG A 39 11.156 -0.224 -0.603 1.00 4.53 H new ATOM 0 HH11 ARG A 39 14.137 -1.483 -2.031 1.00 5.50 H new ATOM 0 HH12 ARG A 39 14.422 -0.030 -2.994 1.00 5.50 H new ATOM 0 HH21 ARG A 39 11.535 1.633 -1.844 1.00 5.96 H new ATOM 0 HH22 ARG A 39 12.957 1.725 -2.889 1.00 5.96 H new ATOM 600 N CYS A 40 9.069 -0.474 4.212 1.00 2.21 N ATOM 601 CA CYS A 40 8.968 0.407 5.370 1.00 2.26 C ATOM 602 C CYS A 40 8.709 -0.424 6.629 1.00 2.61 C ATOM 603 O CYS A 40 7.925 -1.372 6.600 1.00 2.77 O ATOM 604 CB CYS A 40 7.871 1.456 5.134 1.00 2.34 C ATOM 605 SG CYS A 40 7.006 2.055 6.626 1.00 1.86 S ATOM 0 H CYS A 40 8.240 -0.488 3.618 1.00 2.21 H new ATOM 0 HA CYS A 40 9.907 0.942 5.514 1.00 2.26 H new ATOM 0 HB2 CYS A 40 8.317 2.312 4.628 1.00 2.34 H new ATOM 0 HB3 CYS A 40 7.131 1.033 4.454 1.00 2.34 H new ATOM 610 N PRO A 41 9.364 -0.080 7.753 1.00 2.99 N ATOM 611 CA PRO A 41 9.205 -0.812 9.013 1.00 3.58 C ATOM 612 C PRO A 41 7.750 -1.158 9.324 1.00 3.72 C ATOM 613 O PRO A 41 6.904 -0.273 9.455 1.00 4.42 O ATOM 614 CB PRO A 41 9.757 0.163 10.048 1.00 4.16 C ATOM 615 CG PRO A 41 10.787 0.948 9.310 1.00 3.79 C ATOM 616 CD PRO A 41 10.302 1.052 7.887 1.00 3.10 C ATOM 0 HA PRO A 41 9.714 -1.775 8.989 1.00 3.58 H new ATOM 0 HB2 PRO A 41 8.973 0.809 10.442 1.00 4.16 H new ATOM 0 HB3 PRO A 41 10.193 -0.364 10.897 1.00 4.16 H new ATOM 0 HG2 PRO A 41 10.912 1.937 9.751 1.00 3.79 H new ATOM 0 HG3 PRO A 41 11.758 0.454 9.355 1.00 3.79 H new ATOM 0 HD2 PRO A 41 9.808 2.006 7.701 1.00 3.10 H new ATOM 0 HD3 PRO A 41 11.125 0.976 7.177 1.00 3.10 H new ATOM 624 N VAL A 42 7.470 -2.454 9.437 1.00 3.42 N ATOM 625 CA VAL A 42 6.123 -2.927 9.738 1.00 3.71 C ATOM 626 C VAL A 42 5.694 -2.500 11.138 1.00 3.72 C ATOM 627 O VAL A 42 6.482 -2.551 12.083 1.00 4.29 O ATOM 628 CB VAL A 42 6.028 -4.462 9.624 1.00 4.48 C ATOM 629 CG1 VAL A 42 6.979 -5.132 10.603 1.00 4.82 C ATOM 630 CG2 VAL A 42 4.597 -4.929 9.850 1.00 5.23 C ATOM 0 H VAL A 42 8.160 -3.196 9.324 1.00 3.42 H new ATOM 0 HA VAL A 42 5.455 -2.477 9.004 1.00 3.71 H new ATOM 0 HB VAL A 42 6.323 -4.751 8.615 1.00 4.48 H new ATOM 0 HG11 VAL A 42 6.897 -6.215 10.507 1.00 4.82 H new ATOM 0 HG12 VAL A 42 8.002 -4.825 10.385 1.00 4.82 H new ATOM 0 HG13 VAL A 42 6.721 -4.837 11.620 1.00 4.82 H new ATOM 0 HG21 VAL A 42 4.551 -6.015 9.765 1.00 5.23 H new ATOM 0 HG22 VAL A 42 4.269 -4.628 10.845 1.00 5.23 H new ATOM 0 HG23 VAL A 42 3.945 -4.479 9.102 1.00 5.23 H new ATOM 640 N THR A 43 4.441 -2.079 11.262 1.00 3.43 N ATOM 641 CA THR A 43 3.906 -1.631 12.541 1.00 3.73 C ATOM 642 C THR A 43 2.534 -2.214 12.830 1.00 3.66 C ATOM 643 O THR A 43 1.854 -2.749 11.944 1.00 3.29 O ATOM 644 CB THR A 43 3.762 -0.102 12.590 1.00 3.96 C ATOM 645 OG1 THR A 43 2.865 0.339 11.564 1.00 3.69 O ATOM 646 CG2 THR A 43 5.100 0.581 12.420 1.00 4.50 C ATOM 0 H THR A 43 3.775 -2.039 10.490 1.00 3.43 H new ATOM 0 HA THR A 43 4.622 -1.976 13.286 1.00 3.73 H new ATOM 0 HB THR A 43 3.361 0.166 13.568 1.00 3.96 H new ATOM 0 HG1 THR A 43 2.809 -0.344 10.863 1.00 3.69 H new ATOM 0 HG21 THR A 43 4.964 1.662 12.459 1.00 4.50 H new ATOM 0 HG22 THR A 43 5.771 0.270 13.220 1.00 4.50 H new ATOM 0 HG23 THR A 43 5.530 0.304 11.458 1.00 4.50 H new ATOM 654 N THR A 44 2.126 -2.078 14.085 1.00 4.35 N ATOM 655 CA THR A 44 0.820 -2.533 14.517 1.00 4.63 C ATOM 656 C THR A 44 -0.249 -1.872 13.659 1.00 3.94 C ATOM 657 O THR A 44 -1.340 -2.407 13.485 1.00 4.00 O ATOM 658 CB THR A 44 0.565 -2.202 16.000 1.00 5.70 C ATOM 659 OG1 THR A 44 1.600 -2.766 16.814 1.00 6.41 O ATOM 660 CG2 THR A 44 -0.786 -2.740 16.450 1.00 6.27 C ATOM 0 H THR A 44 2.688 -1.653 14.822 1.00 4.35 H new ATOM 0 HA THR A 44 0.782 -3.616 14.404 1.00 4.63 H new ATOM 0 HB THR A 44 0.564 -1.118 16.111 1.00 5.70 H new ATOM 0 HG1 THR A 44 1.431 -2.549 17.755 1.00 6.41 H new ATOM 0 HG21 THR A 44 -0.944 -2.494 17.500 1.00 6.27 H new ATOM 0 HG22 THR A 44 -1.576 -2.289 15.849 1.00 6.27 H new ATOM 0 HG23 THR A 44 -0.807 -3.822 16.323 1.00 6.27 H new ATOM 668 N GLU A 45 0.073 -0.688 13.133 1.00 3.59 N ATOM 669 CA GLU A 45 -0.860 0.049 12.291 1.00 3.30 C ATOM 670 C GLU A 45 -1.255 -0.780 11.073 1.00 2.69 C ATOM 671 O GLU A 45 -2.433 -0.873 10.729 1.00 2.95 O ATOM 672 CB GLU A 45 -0.232 1.368 11.835 1.00 3.58 C ATOM 673 CG GLU A 45 0.171 2.279 12.984 1.00 3.98 C ATOM 674 CD GLU A 45 -1.007 2.681 13.849 1.00 4.30 C ATOM 675 OE1 GLU A 45 -1.636 3.717 13.551 1.00 4.58 O ATOM 676 OE2 GLU A 45 -1.300 1.959 14.825 1.00 4.71 O1- ATOM 0 H GLU A 45 0.970 -0.224 13.277 1.00 3.59 H new ATOM 0 HA GLU A 45 -1.754 0.261 12.877 1.00 3.30 H new ATOM 0 HB2 GLU A 45 0.647 1.152 11.228 1.00 3.58 H new ATOM 0 HB3 GLU A 45 -0.939 1.895 11.195 1.00 3.58 H new ATOM 0 HG2 GLU A 45 0.914 1.773 13.601 1.00 3.98 H new ATOM 0 HG3 GLU A 45 0.646 3.175 12.583 1.00 3.98 H new ATOM 683 N CYS A 46 -0.261 -1.380 10.426 1.00 2.29 N ATOM 684 CA CYS A 46 -0.508 -2.198 9.239 1.00 2.34 C ATOM 685 C CYS A 46 -1.223 -3.492 9.614 1.00 2.72 C ATOM 686 O CYS A 46 -2.188 -3.890 8.958 1.00 3.24 O ATOM 687 CB CYS A 46 0.796 -2.531 8.496 1.00 2.42 C ATOM 688 SG CYS A 46 2.190 -1.407 8.839 1.00 2.25 S ATOM 0 H CYS A 46 0.719 -1.317 10.700 1.00 2.29 H new ATOM 0 HA CYS A 46 -1.143 -1.612 8.574 1.00 2.34 H new ATOM 0 HB2 CYS A 46 1.095 -3.546 8.757 1.00 2.42 H new ATOM 0 HB3 CYS A 46 0.598 -2.522 7.424 1.00 2.42 H new ATOM 693 N LEU A 47 -0.752 -4.147 10.676 1.00 2.97 N ATOM 694 CA LEU A 47 -1.362 -5.402 11.115 1.00 3.78 C ATOM 695 C LEU A 47 -2.800 -5.173 11.554 1.00 4.19 C ATOM 696 O LEU A 47 -3.711 -5.905 11.164 1.00 4.73 O ATOM 697 CB LEU A 47 -0.571 -6.025 12.267 1.00 4.40 C ATOM 698 CG LEU A 47 0.799 -6.588 11.892 1.00 4.55 C ATOM 699 CD1 LEU A 47 1.780 -5.460 11.628 1.00 4.85 C ATOM 700 CD2 LEU A 47 1.317 -7.498 12.995 1.00 5.05 C ATOM 0 H LEU A 47 0.038 -3.835 11.241 1.00 2.97 H new ATOM 0 HA LEU A 47 -1.349 -6.089 10.268 1.00 3.78 H new ATOM 0 HB2 LEU A 47 -0.435 -5.271 13.042 1.00 4.40 H new ATOM 0 HB3 LEU A 47 -1.167 -6.826 12.703 1.00 4.40 H new ATOM 0 HG LEU A 47 0.696 -7.176 10.980 1.00 4.55 H new ATOM 0 HD11 LEU A 47 2.751 -5.877 11.362 1.00 4.85 H new ATOM 0 HD12 LEU A 47 1.413 -4.843 10.808 1.00 4.85 H new ATOM 0 HD13 LEU A 47 1.881 -4.848 12.525 1.00 4.85 H new ATOM 0 HD21 LEU A 47 2.294 -7.891 12.713 1.00 5.05 H new ATOM 0 HD22 LEU A 47 1.407 -6.931 13.922 1.00 5.05 H new ATOM 0 HD23 LEU A 47 0.622 -8.324 13.142 1.00 5.05 H new ATOM 712 N SER A 48 -2.994 -4.145 12.368 1.00 4.20 N ATOM 713 CA SER A 48 -4.319 -3.802 12.866 1.00 4.87 C ATOM 714 C SER A 48 -5.247 -3.453 11.715 1.00 4.81 C ATOM 715 O SER A 48 -6.434 -3.779 11.735 1.00 5.48 O ATOM 716 CB SER A 48 -4.236 -2.632 13.848 1.00 5.23 C ATOM 717 OG SER A 48 -5.518 -2.288 14.341 1.00 5.85 O ATOM 0 H SER A 48 -2.248 -3.532 12.698 1.00 4.20 H new ATOM 0 HA SER A 48 -4.722 -4.669 13.389 1.00 4.87 H new ATOM 0 HB2 SER A 48 -3.582 -2.897 14.679 1.00 5.23 H new ATOM 0 HB3 SER A 48 -3.790 -1.769 13.354 1.00 5.23 H new ATOM 0 HG SER A 48 -5.437 -1.539 14.967 1.00 5.85 H new ATOM 723 N TRP A 49 -4.692 -2.796 10.708 1.00 4.23 N ATOM 724 CA TRP A 49 -5.462 -2.404 9.535 1.00 4.59 C ATOM 725 C TRP A 49 -6.041 -3.635 8.853 1.00 4.95 C ATOM 726 O TRP A 49 -7.211 -3.659 8.474 1.00 5.71 O ATOM 727 CB TRP A 49 -4.584 -1.622 8.556 1.00 4.34 C ATOM 728 CG TRP A 49 -5.322 -1.153 7.340 1.00 5.19 C ATOM 729 CD1 TRP A 49 -5.963 0.042 7.179 1.00 5.74 C ATOM 730 CD2 TRP A 49 -5.499 -1.870 6.114 1.00 5.86 C ATOM 731 NE1 TRP A 49 -6.526 0.113 5.928 1.00 6.60 N ATOM 732 CE2 TRP A 49 -6.255 -1.050 5.255 1.00 6.66 C ATOM 733 CE3 TRP A 49 -5.091 -3.127 5.657 1.00 6.10 C ATOM 734 CZ2 TRP A 49 -6.610 -1.445 3.967 1.00 7.52 C ATOM 735 CZ3 TRP A 49 -5.444 -3.518 4.378 1.00 7.03 C ATOM 736 CH2 TRP A 49 -6.197 -2.680 3.547 1.00 7.67 C ATOM 0 H TRP A 49 -3.710 -2.522 10.679 1.00 4.23 H new ATOM 0 HA TRP A 49 -6.281 -1.761 9.856 1.00 4.59 H new ATOM 0 HB2 TRP A 49 -4.159 -0.759 9.069 1.00 4.34 H new ATOM 0 HB3 TRP A 49 -3.750 -2.251 8.246 1.00 4.34 H new ATOM 0 HD1 TRP A 49 -6.019 0.819 7.927 1.00 5.74 H new ATOM 0 HE1 TRP A 49 -7.058 0.902 5.560 1.00 6.60 H new ATOM 0 HE3 TRP A 49 -4.511 -3.781 6.291 1.00 6.10 H new ATOM 0 HZ2 TRP A 49 -7.190 -0.800 3.324 1.00 7.52 H new ATOM 0 HZ3 TRP A 49 -5.133 -4.486 4.014 1.00 7.03 H new ATOM 0 HH2 TRP A 49 -6.457 -3.015 2.554 1.00 7.67 H new ATOM 747 N ALA A 50 -5.207 -4.659 8.701 1.00 4.62 N ATOM 748 CA ALA A 50 -5.634 -5.904 8.082 1.00 5.25 C ATOM 749 C ALA A 50 -6.746 -6.549 8.899 1.00 5.86 C ATOM 750 O ALA A 50 -7.686 -7.123 8.348 1.00 6.61 O ATOM 751 CB ALA A 50 -4.455 -6.855 7.940 1.00 5.08 C ATOM 0 H ALA A 50 -4.232 -4.649 8.999 1.00 4.62 H new ATOM 0 HA ALA A 50 -6.022 -5.683 7.087 1.00 5.25 H new ATOM 0 HB1 ALA A 50 -4.790 -7.782 7.475 1.00 5.08 H new ATOM 0 HB2 ALA A 50 -3.688 -6.393 7.318 1.00 5.08 H new ATOM 0 HB3 ALA A 50 -4.041 -7.071 8.925 1.00 5.08 H new ATOM 757 N LEU A 51 -6.630 -6.450 10.220 1.00 5.70 N ATOM 758 CA LEU A 51 -7.626 -7.022 11.119 1.00 6.44 C ATOM 759 C LEU A 51 -8.953 -6.286 11.006 1.00 6.99 C ATOM 760 O LEU A 51 -10.021 -6.896 11.037 1.00 7.73 O ATOM 761 CB LEU A 51 -7.124 -6.980 12.565 1.00 6.49 C ATOM 762 CG LEU A 51 -5.868 -7.807 12.840 1.00 6.39 C ATOM 763 CD1 LEU A 51 -5.464 -7.694 14.301 1.00 6.17 C ATOM 764 CD2 LEU A 51 -6.095 -9.262 12.457 1.00 6.43 C ATOM 0 H LEU A 51 -5.857 -5.980 10.691 1.00 5.70 H new ATOM 0 HA LEU A 51 -7.785 -8.060 10.827 1.00 6.44 H new ATOM 0 HB2 LEU A 51 -6.923 -5.943 12.833 1.00 6.49 H new ATOM 0 HB3 LEU A 51 -7.921 -7.330 13.220 1.00 6.49 H new ATOM 0 HG LEU A 51 -5.055 -7.414 12.229 1.00 6.39 H new ATOM 0 HD11 LEU A 51 -4.568 -8.289 14.478 1.00 6.17 H new ATOM 0 HD12 LEU A 51 -5.260 -6.651 14.542 1.00 6.17 H new ATOM 0 HD13 LEU A 51 -6.274 -8.061 14.932 1.00 6.17 H new ATOM 0 HD21 LEU A 51 -5.191 -9.837 12.659 1.00 6.43 H new ATOM 0 HD22 LEU A 51 -6.921 -9.667 13.041 1.00 6.43 H new ATOM 0 HD23 LEU A 51 -6.336 -9.326 11.396 1.00 6.43 H new ATOM 776 N ASN A 52 -8.875 -4.971 10.872 1.00 6.71 N ATOM 777 CA ASN A 52 -10.069 -4.141 10.751 1.00 7.39 C ATOM 778 C ASN A 52 -10.741 -4.338 9.398 1.00 7.94 C ATOM 779 O ASN A 52 -11.947 -4.132 9.255 1.00 8.70 O ATOM 780 CB ASN A 52 -9.725 -2.663 10.955 1.00 7.10 C ATOM 781 CG ASN A 52 -9.506 -2.316 12.415 1.00 7.03 C ATOM 782 OD1 ASN A 52 -10.448 -1.982 13.134 1.00 7.08 O ATOM 783 ND2 ASN A 52 -8.257 -2.387 12.861 1.00 7.21 N ATOM 0 H ASN A 52 -7.997 -4.453 10.844 1.00 6.71 H new ATOM 0 HA ASN A 52 -10.766 -4.451 11.530 1.00 7.39 H new ATOM 0 HB2 ASN A 52 -8.826 -2.420 10.388 1.00 7.10 H new ATOM 0 HB3 ASN A 52 -10.530 -2.047 10.555 1.00 7.10 H new ATOM 0 HD21 ASN A 52 -8.049 -2.160 13.833 1.00 7.21 H new ATOM 0 HD22 ASN A 52 -7.506 -2.668 12.231 1.00 7.21 H new ATOM 790 N THR A 53 -9.955 -4.738 8.407 1.00 7.71 N ATOM 791 CA THR A 53 -10.474 -4.964 7.063 1.00 8.40 C ATOM 792 C THR A 53 -10.629 -6.454 6.770 1.00 8.70 C ATOM 793 O THR A 53 -11.100 -6.841 5.701 1.00 9.31 O ATOM 794 CB THR A 53 -9.553 -4.340 6.002 1.00 8.44 C ATOM 795 OG1 THR A 53 -8.309 -5.050 5.952 1.00 7.93 O ATOM 796 CG2 THR A 53 -9.292 -2.878 6.319 1.00 8.38 C ATOM 0 H THR A 53 -8.955 -4.913 8.508 1.00 7.71 H new ATOM 0 HA THR A 53 -11.453 -4.488 7.018 1.00 8.40 H new ATOM 0 HB THR A 53 -10.047 -4.409 5.033 1.00 8.44 H new ATOM 0 HG1 THR A 53 -7.633 -4.495 5.509 1.00 7.93 H new ATOM 0 HG21 THR A 53 -8.638 -2.452 5.558 1.00 8.38 H new ATOM 0 HG22 THR A 53 -10.237 -2.334 6.332 1.00 8.38 H new ATOM 0 HG23 THR A 53 -8.813 -2.797 7.295 1.00 8.38 H new ATOM 804 N GLY A 54 -10.229 -7.287 7.726 1.00 8.39 N ATOM 805 CA GLY A 54 -10.340 -8.723 7.556 1.00 8.75 C ATOM 806 C GLY A 54 -9.482 -9.249 6.421 1.00 8.83 C ATOM 807 O GLY A 54 -9.840 -10.231 5.771 1.00 9.34 O ATOM 0 H GLY A 54 -9.829 -6.992 8.617 1.00 8.39 H new ATOM 0 HA2 GLY A 54 -10.051 -9.217 8.483 1.00 8.75 H new ATOM 0 HA3 GLY A 54 -11.382 -8.983 7.368 1.00 8.75 H new ATOM 811 N GLN A 55 -8.349 -8.597 6.179 1.00 8.43 N ATOM 812 CA GLN A 55 -7.447 -9.015 5.112 1.00 8.55 C ATOM 813 C GLN A 55 -6.342 -9.916 5.655 1.00 7.96 C ATOM 814 O GLN A 55 -5.694 -9.591 6.648 1.00 7.58 O ATOM 815 CB GLN A 55 -6.834 -7.793 4.426 1.00 8.86 C ATOM 816 CG GLN A 55 -7.851 -6.935 3.691 1.00 9.52 C ATOM 817 CD GLN A 55 -8.536 -7.683 2.563 1.00 10.46 C ATOM 818 OE1 GLN A 55 -8.069 -7.674 1.424 1.00 10.94 O ATOM 819 NE2 GLN A 55 -9.650 -8.333 2.875 1.00 10.88 N ATOM 0 H GLN A 55 -8.035 -7.781 6.705 1.00 8.43 H new ATOM 0 HA GLN A 55 -8.026 -9.581 4.382 1.00 8.55 H new ATOM 0 HB2 GLN A 55 -6.328 -7.182 5.174 1.00 8.86 H new ATOM 0 HB3 GLN A 55 -6.074 -8.126 3.720 1.00 8.86 H new ATOM 0 HG2 GLN A 55 -8.602 -6.582 4.398 1.00 9.52 H new ATOM 0 HG3 GLN A 55 -7.354 -6.053 3.288 1.00 9.52 H new ATOM 0 HE21 GLN A 55 -10.001 -8.313 3.833 1.00 10.88 H new ATOM 0 HE22 GLN A 55 -10.155 -8.852 2.157 1.00 10.88 H new ATOM 828 N ASP A 56 -6.135 -11.052 4.996 1.00 7.99 N ATOM 829 CA ASP A 56 -5.106 -11.997 5.412 1.00 7.51 C ATOM 830 C ASP A 56 -3.720 -11.370 5.292 1.00 7.22 C ATOM 831 O ASP A 56 -3.175 -11.255 4.196 1.00 7.41 O ATOM 832 CB ASP A 56 -5.179 -13.269 4.564 1.00 7.78 C ATOM 833 CG ASP A 56 -6.519 -13.968 4.684 1.00 8.18 C ATOM 834 OD1 ASP A 56 -7.424 -13.655 3.883 1.00 8.69 O ATOM 835 OD2 ASP A 56 -6.661 -14.829 5.577 1.00 8.18 O1- ATOM 0 H ASP A 56 -6.665 -11.339 4.173 1.00 7.99 H new ATOM 0 HA ASP A 56 -5.282 -12.256 6.456 1.00 7.51 H new ATOM 0 HB2 ASP A 56 -4.996 -13.017 3.519 1.00 7.78 H new ATOM 0 HB3 ASP A 56 -4.387 -13.952 4.870 1.00 7.78 H new ATOM 840 N SER A 57 -3.156 -10.963 6.426 1.00 6.95 N ATOM 841 CA SER A 57 -1.837 -10.342 6.440 1.00 6.82 C ATOM 842 C SER A 57 -0.851 -11.159 7.270 1.00 6.34 C ATOM 843 O SER A 57 -1.247 -11.954 8.123 1.00 6.22 O ATOM 844 CB SER A 57 -1.926 -8.918 6.990 1.00 7.25 C ATOM 845 OG SER A 57 -2.769 -8.113 6.185 1.00 7.82 O ATOM 0 H SER A 57 -3.591 -11.052 7.344 1.00 6.95 H new ATOM 0 HA SER A 57 -1.473 -10.307 5.413 1.00 6.82 H new ATOM 0 HB2 SER A 57 -2.307 -8.942 8.011 1.00 7.25 H new ATOM 0 HB3 SER A 57 -0.930 -8.478 7.032 1.00 7.25 H new ATOM 0 HG SER A 57 -2.258 -7.354 5.833 1.00 7.82 H new ATOM 851 N GLY A 58 0.435 -10.952 7.011 1.00 6.22 N ATOM 852 CA GLY A 58 1.471 -11.666 7.734 1.00 5.88 C ATOM 853 C GLY A 58 2.841 -11.058 7.517 1.00 5.94 C ATOM 854 O GLY A 58 3.635 -10.942 8.450 1.00 5.81 O ATOM 0 H GLY A 58 0.780 -10.298 6.309 1.00 6.22 H new ATOM 0 HA2 GLY A 58 1.238 -11.662 8.799 1.00 5.88 H new ATOM 0 HA3 GLY A 58 1.483 -12.708 7.414 1.00 5.88 H new ATOM 858 N VAL A 59 3.116 -10.668 6.277 1.00 6.39 N ATOM 859 CA VAL A 59 4.392 -10.059 5.924 1.00 6.72 C ATOM 860 C VAL A 59 4.535 -8.689 6.583 1.00 5.91 C ATOM 861 O VAL A 59 3.559 -8.124 7.075 1.00 6.11 O ATOM 862 CB VAL A 59 4.525 -9.910 4.394 1.00 7.80 C ATOM 863 CG1 VAL A 59 5.905 -9.395 4.012 1.00 8.32 C ATOM 864 CG2 VAL A 59 4.236 -11.235 3.702 1.00 8.69 C ATOM 0 H VAL A 59 2.467 -10.764 5.496 1.00 6.39 H new ATOM 0 HA VAL A 59 5.184 -10.715 6.286 1.00 6.72 H new ATOM 0 HB VAL A 59 3.790 -9.178 4.061 1.00 7.80 H new ATOM 0 HG11 VAL A 59 5.971 -9.300 2.928 1.00 8.32 H new ATOM 0 HG12 VAL A 59 6.070 -8.421 4.473 1.00 8.32 H new ATOM 0 HG13 VAL A 59 6.664 -10.095 4.361 1.00 8.32 H new ATOM 0 HG21 VAL A 59 4.334 -11.111 2.624 1.00 8.69 H new ATOM 0 HG22 VAL A 59 4.945 -11.988 4.047 1.00 8.69 H new ATOM 0 HG23 VAL A 59 3.222 -11.556 3.939 1.00 8.69 H new ATOM 874 N TRP A 60 5.754 -8.158 6.591 1.00 5.23 N ATOM 875 CA TRP A 60 6.010 -6.851 7.191 1.00 4.68 C ATOM 876 C TRP A 60 5.662 -5.729 6.217 1.00 3.77 C ATOM 877 O TRP A 60 6.367 -5.496 5.235 1.00 3.70 O ATOM 878 CB TRP A 60 7.473 -6.724 7.644 1.00 5.13 C ATOM 879 CG TRP A 60 8.438 -7.551 6.844 1.00 6.01 C ATOM 880 CD1 TRP A 60 8.814 -8.838 7.097 1.00 6.56 C ATOM 881 CD2 TRP A 60 9.150 -7.149 5.667 1.00 6.74 C ATOM 882 NE1 TRP A 60 9.714 -9.264 6.151 1.00 7.52 N ATOM 883 CE2 TRP A 60 9.937 -8.246 5.263 1.00 7.62 C ATOM 884 CE3 TRP A 60 9.200 -5.973 4.915 1.00 6.96 C ATOM 885 CZ2 TRP A 60 10.760 -8.198 4.141 1.00 8.57 C ATOM 886 CZ3 TRP A 60 10.019 -5.928 3.802 1.00 7.95 C ATOM 887 CH2 TRP A 60 10.789 -7.035 3.424 1.00 8.69 C ATOM 0 H TRP A 60 6.577 -8.609 6.191 1.00 5.23 H new ATOM 0 HA TRP A 60 5.371 -6.761 8.069 1.00 4.68 H new ATOM 0 HB2 TRP A 60 7.771 -5.677 7.583 1.00 5.13 H new ATOM 0 HB3 TRP A 60 7.544 -7.015 8.692 1.00 5.13 H new ATOM 0 HD1 TRP A 60 8.456 -9.436 7.922 1.00 6.56 H new ATOM 0 HE1 TRP A 60 10.146 -10.188 6.116 1.00 7.52 H new ATOM 0 HE3 TRP A 60 8.609 -5.114 5.198 1.00 6.96 H new ATOM 0 HZ2 TRP A 60 11.355 -9.050 3.848 1.00 8.57 H new ATOM 0 HZ3 TRP A 60 10.066 -5.023 3.214 1.00 7.95 H new ATOM 0 HH2 TRP A 60 11.418 -6.968 2.549 1.00 8.69 H new ATOM 898 N GLY A 61 4.559 -5.041 6.503 1.00 3.53 N ATOM 899 CA GLY A 61 4.107 -3.955 5.655 1.00 3.00 C ATOM 900 C GLY A 61 2.606 -3.761 5.746 1.00 2.29 C ATOM 901 O GLY A 61 1.976 -4.206 6.705 1.00 2.56 O ATOM 0 H GLY A 61 3.967 -5.220 7.314 1.00 3.53 H new ATOM 0 HA2 GLY A 61 4.611 -3.033 5.944 1.00 3.00 H new ATOM 0 HA3 GLY A 61 4.386 -4.160 4.621 1.00 3.00 H new ATOM 905 N GLY A 62 2.028 -3.100 4.748 1.00 2.03 N ATOM 906 CA GLY A 62 0.594 -2.870 4.751 1.00 1.67 C ATOM 907 C GLY A 62 0.068 -2.454 3.393 1.00 1.78 C ATOM 908 O GLY A 62 0.129 -1.279 3.030 1.00 2.57 O ATOM 0 H GLY A 62 2.524 -2.721 3.941 1.00 2.03 H new ATOM 0 HA2 GLY A 62 0.085 -3.779 5.071 1.00 1.67 H new ATOM 0 HA3 GLY A 62 0.355 -2.097 5.481 1.00 1.67 H new ATOM 912 N MET A 63 -0.456 -3.417 2.641 1.00 1.47 N ATOM 913 CA MET A 63 -0.994 -3.136 1.314 1.00 1.74 C ATOM 914 C MET A 63 -2.445 -3.605 1.202 1.00 1.64 C ATOM 915 O MET A 63 -2.795 -4.691 1.661 1.00 1.80 O ATOM 916 CB MET A 63 -0.129 -3.821 0.252 1.00 2.36 C ATOM 917 CG MET A 63 -0.508 -3.459 -1.174 1.00 3.35 C ATOM 918 SD MET A 63 -1.285 -4.826 -2.058 1.00 4.59 S ATOM 919 CE MET A 63 0.018 -6.054 -1.999 1.00 5.21 C ATOM 0 H MET A 63 -0.520 -4.394 2.926 1.00 1.47 H new ATOM 0 HA MET A 63 -0.976 -2.058 1.152 1.00 1.74 H new ATOM 0 HB2 MET A 63 0.915 -3.555 0.420 1.00 2.36 H new ATOM 0 HB3 MET A 63 -0.206 -4.901 0.375 1.00 2.36 H new ATOM 0 HG2 MET A 63 -1.189 -2.608 -1.159 1.00 3.35 H new ATOM 0 HG3 MET A 63 0.385 -3.144 -1.714 1.00 3.35 H new ATOM 0 HE1 MET A 63 -0.033 -6.682 -2.889 1.00 5.21 H new ATOM 0 HE2 MET A 63 0.987 -5.555 -1.962 1.00 5.21 H new ATOM 0 HE3 MET A 63 -0.105 -6.673 -1.110 1.00 5.21 H new ATOM 929 N SER A 64 -3.283 -2.772 0.588 1.00 2.06 N ATOM 930 CA SER A 64 -4.691 -3.079 0.409 1.00 2.41 C ATOM 931 C SER A 64 -4.918 -3.957 -0.813 1.00 2.12 C ATOM 932 O SER A 64 -4.048 -4.099 -1.673 1.00 1.74 O ATOM 933 CB SER A 64 -5.501 -1.788 0.280 1.00 3.08 C ATOM 934 OG SER A 64 -5.121 -1.060 -0.875 1.00 3.03 O ATOM 0 H SER A 64 -3.002 -1.870 0.204 1.00 2.06 H new ATOM 0 HA SER A 64 -5.026 -3.630 1.288 1.00 2.41 H new ATOM 0 HB2 SER A 64 -6.564 -2.025 0.231 1.00 3.08 H new ATOM 0 HB3 SER A 64 -5.353 -1.172 1.167 1.00 3.08 H new ATOM 0 HG SER A 64 -5.654 -0.240 -0.935 1.00 3.03 H new ATOM 940 N GLU A 65 -6.105 -4.534 -0.877 1.00 2.58 N ATOM 941 CA GLU A 65 -6.484 -5.401 -1.988 1.00 2.63 C ATOM 942 C GLU A 65 -6.481 -4.627 -3.302 1.00 2.32 C ATOM 943 O GLU A 65 -6.074 -5.148 -4.342 1.00 2.22 O ATOM 944 CB GLU A 65 -7.867 -6.007 -1.741 1.00 3.25 C ATOM 945 CG GLU A 65 -8.968 -4.970 -1.597 1.00 3.84 C ATOM 946 CD GLU A 65 -10.328 -5.593 -1.354 1.00 4.32 C ATOM 947 OE1 GLU A 65 -10.685 -5.802 -0.175 1.00 4.57 O ATOM 948 OE2 GLU A 65 -11.039 -5.874 -2.343 1.00 4.81 O1- ATOM 0 H GLU A 65 -6.830 -4.419 -0.169 1.00 2.58 H new ATOM 0 HA GLU A 65 -5.752 -6.205 -2.058 1.00 2.63 H new ATOM 0 HB2 GLU A 65 -8.114 -6.675 -2.566 1.00 3.25 H new ATOM 0 HB3 GLU A 65 -7.832 -6.615 -0.837 1.00 3.25 H new ATOM 0 HG2 GLU A 65 -8.726 -4.301 -0.771 1.00 3.84 H new ATOM 0 HG3 GLU A 65 -9.008 -4.360 -2.500 1.00 3.84 H new ATOM 955 N ASP A 66 -6.929 -3.375 -3.248 1.00 2.33 N ATOM 956 CA ASP A 66 -6.969 -2.531 -4.435 1.00 2.18 C ATOM 957 C ASP A 66 -5.562 -2.323 -4.967 1.00 1.80 C ATOM 958 O ASP A 66 -5.335 -2.276 -6.177 1.00 1.73 O ATOM 959 CB ASP A 66 -7.622 -1.186 -4.116 1.00 2.47 C ATOM 960 CG ASP A 66 -9.069 -1.334 -3.690 1.00 2.95 C ATOM 961 OD1 ASP A 66 -9.934 -1.504 -4.575 1.00 3.41 O ATOM 962 OD2 ASP A 66 -9.338 -1.283 -2.472 1.00 3.23 O1- ATOM 0 H ASP A 66 -7.268 -2.926 -2.397 1.00 2.33 H new ATOM 0 HA ASP A 66 -7.567 -3.028 -5.199 1.00 2.18 H new ATOM 0 HB2 ASP A 66 -7.061 -0.692 -3.323 1.00 2.47 H new ATOM 0 HB3 ASP A 66 -7.568 -0.542 -4.994 1.00 2.47 H new ATOM 967 N GLU A 67 -4.622 -2.203 -4.044 1.00 1.65 N ATOM 968 CA GLU A 67 -3.222 -2.026 -4.396 1.00 1.46 C ATOM 969 C GLU A 67 -2.722 -3.265 -5.123 1.00 1.50 C ATOM 970 O GLU A 67 -1.945 -3.176 -6.075 1.00 1.58 O ATOM 971 CB GLU A 67 -2.385 -1.774 -3.143 1.00 1.46 C ATOM 972 CG GLU A 67 -2.616 -0.406 -2.521 1.00 1.92 C ATOM 973 CD GLU A 67 -1.931 -0.255 -1.178 1.00 2.66 C ATOM 974 OE1 GLU A 67 -0.698 -0.441 -1.114 1.00 3.17 O ATOM 975 OE2 GLU A 67 -2.628 0.051 -0.188 1.00 3.32 O1- ATOM 0 H GLU A 67 -4.804 -2.225 -3.041 1.00 1.65 H new ATOM 0 HA GLU A 67 -3.125 -1.161 -5.052 1.00 1.46 H new ATOM 0 HB2 GLU A 67 -2.612 -2.543 -2.404 1.00 1.46 H new ATOM 0 HB3 GLU A 67 -1.329 -1.876 -3.395 1.00 1.46 H new ATOM 0 HG2 GLU A 67 -2.251 0.364 -3.200 1.00 1.92 H new ATOM 0 HG3 GLU A 67 -3.687 -0.242 -2.399 1.00 1.92 H new ATOM 982 N ARG A 68 -3.184 -4.426 -4.664 1.00 1.69 N ATOM 983 CA ARG A 68 -2.805 -5.691 -5.276 1.00 1.98 C ATOM 984 C ARG A 68 -3.257 -5.714 -6.730 1.00 2.02 C ATOM 985 O ARG A 68 -2.582 -6.267 -7.595 1.00 2.19 O ATOM 986 CB ARG A 68 -3.425 -6.864 -4.513 1.00 2.33 C ATOM 987 CG ARG A 68 -3.072 -8.223 -5.095 1.00 2.67 C ATOM 988 CD ARG A 68 -3.709 -9.351 -4.300 1.00 3.03 C ATOM 989 NE ARG A 68 -3.376 -10.663 -4.850 1.00 3.92 N ATOM 990 CZ ARG A 68 -3.809 -11.812 -4.337 1.00 4.62 C ATOM 991 NH1 ARG A 68 -4.590 -11.816 -3.263 1.00 4.63 N1+ ATOM 992 NH2 ARG A 68 -3.461 -12.962 -4.898 1.00 5.64 N ATOM 0 H ARG A 68 -3.820 -4.514 -3.872 1.00 1.69 H new ATOM 0 HA ARG A 68 -1.720 -5.790 -5.236 1.00 1.98 H new ATOM 0 HB2 ARG A 68 -3.095 -6.826 -3.475 1.00 2.33 H new ATOM 0 HB3 ARG A 68 -4.509 -6.751 -4.508 1.00 2.33 H new ATOM 0 HG2 ARG A 68 -3.405 -8.274 -6.132 1.00 2.67 H new ATOM 0 HG3 ARG A 68 -1.989 -8.347 -5.102 1.00 2.67 H new ATOM 0 HD2 ARG A 68 -3.376 -9.297 -3.263 1.00 3.03 H new ATOM 0 HD3 ARG A 68 -4.792 -9.224 -4.294 1.00 3.03 H new ATOM 0 HE ARG A 68 -2.777 -10.700 -5.675 1.00 3.92 H new ATOM 0 HH11 ARG A 68 -4.861 -10.935 -2.826 1.00 4.63 H new ATOM 0 HH12 ARG A 68 -4.919 -12.700 -2.875 1.00 4.63 H new ATOM 0 HH21 ARG A 68 -2.861 -12.966 -5.723 1.00 5.64 H new ATOM 0 HH22 ARG A 68 -3.793 -13.843 -4.504 1.00 5.64 H new ATOM 1006 N ARG A 69 -4.409 -5.105 -6.989 1.00 1.95 N ATOM 1007 CA ARG A 69 -4.943 -5.031 -8.342 1.00 2.02 C ATOM 1008 C ARG A 69 -4.050 -4.148 -9.207 1.00 1.88 C ATOM 1009 O ARG A 69 -3.823 -4.432 -10.383 1.00 2.03 O ATOM 1010 CB ARG A 69 -6.370 -4.480 -8.325 1.00 2.06 C ATOM 1011 CG ARG A 69 -6.999 -4.377 -9.705 1.00 2.39 C ATOM 1012 CD ARG A 69 -8.416 -3.831 -9.632 1.00 2.79 C ATOM 1013 NE ARG A 69 -9.031 -3.725 -10.954 1.00 3.21 N ATOM 1014 CZ ARG A 69 -10.265 -3.273 -11.163 1.00 3.74 C ATOM 1015 NH1 ARG A 69 -11.019 -2.884 -10.142 1.00 3.98 N1+ ATOM 1016 NH2 ARG A 69 -10.747 -3.209 -12.397 1.00 4.43 N ATOM 0 H ARG A 69 -4.989 -4.656 -6.280 1.00 1.95 H new ATOM 0 HA ARG A 69 -4.965 -6.036 -8.764 1.00 2.02 H new ATOM 0 HB2 ARG A 69 -6.991 -5.121 -7.699 1.00 2.06 H new ATOM 0 HB3 ARG A 69 -6.364 -3.493 -7.863 1.00 2.06 H new ATOM 0 HG2 ARG A 69 -6.390 -3.729 -10.336 1.00 2.39 H new ATOM 0 HG3 ARG A 69 -7.011 -5.360 -10.175 1.00 2.39 H new ATOM 0 HD2 ARG A 69 -9.023 -4.481 -9.001 1.00 2.79 H new ATOM 0 HD3 ARG A 69 -8.402 -2.849 -9.159 1.00 2.79 H new ATOM 0 HE ARG A 69 -8.482 -4.014 -11.764 1.00 3.21 H new ATOM 0 HH11 ARG A 69 -10.653 -2.931 -9.191 1.00 3.98 H new ATOM 0 HH12 ARG A 69 -11.964 -2.538 -10.309 1.00 3.98 H new ATOM 0 HH21 ARG A 69 -10.172 -3.506 -13.185 1.00 4.43 H new ATOM 0 HH22 ARG A 69 -11.693 -2.863 -12.558 1.00 4.43 H new ATOM 1030 N ALA A 70 -3.545 -3.075 -8.606 1.00 1.68 N ATOM 1031 CA ALA A 70 -2.669 -2.137 -9.301 1.00 1.64 C ATOM 1032 C ALA A 70 -1.406 -2.827 -9.801 1.00 1.79 C ATOM 1033 O ALA A 70 -0.959 -2.599 -10.927 1.00 1.95 O ATOM 1034 CB ALA A 70 -2.306 -0.993 -8.372 1.00 1.49 C ATOM 0 H ALA A 70 -3.729 -2.832 -7.633 1.00 1.68 H new ATOM 0 HA ALA A 70 -3.203 -1.747 -10.168 1.00 1.64 H new ATOM 0 HB1 ALA A 70 -1.652 -0.294 -8.894 1.00 1.49 H new ATOM 0 HB2 ALA A 70 -3.213 -0.476 -8.059 1.00 1.49 H new ATOM 0 HB3 ALA A 70 -1.792 -1.386 -7.495 1.00 1.49 H new ATOM 1040 N LEU A 71 -0.841 -3.678 -8.958 1.00 1.82 N ATOM 1041 CA LEU A 71 0.380 -4.402 -9.307 1.00 2.05 C ATOM 1042 C LEU A 71 0.100 -5.448 -10.383 1.00 2.34 C ATOM 1043 O LEU A 71 0.914 -5.658 -11.283 1.00 2.55 O ATOM 1044 CB LEU A 71 0.999 -5.052 -8.060 1.00 2.08 C ATOM 1045 CG LEU A 71 0.514 -6.467 -7.729 1.00 2.34 C ATOM 1046 CD1 LEU A 71 1.360 -7.507 -8.449 1.00 3.12 C ATOM 1047 CD2 LEU A 71 0.550 -6.703 -6.226 1.00 2.12 C ATOM 0 H LEU A 71 -1.205 -3.887 -8.028 1.00 1.82 H new ATOM 0 HA LEU A 71 1.098 -3.687 -9.710 1.00 2.05 H new ATOM 0 HB2 LEU A 71 2.081 -5.081 -8.189 1.00 2.08 H new ATOM 0 HB3 LEU A 71 0.797 -4.410 -7.202 1.00 2.08 H new ATOM 0 HG LEU A 71 -0.516 -6.565 -8.072 1.00 2.34 H new ATOM 0 HD11 LEU A 71 0.999 -8.505 -8.200 1.00 3.12 H new ATOM 0 HD12 LEU A 71 1.288 -7.353 -9.526 1.00 3.12 H new ATOM 0 HD13 LEU A 71 2.400 -7.409 -8.137 1.00 3.12 H new ATOM 0 HD21 LEU A 71 0.202 -7.713 -6.008 1.00 2.12 H new ATOM 0 HD22 LEU A 71 1.571 -6.584 -5.863 1.00 2.12 H new ATOM 0 HD23 LEU A 71 -0.098 -5.981 -5.729 1.00 2.12 H new ATOM 1059 N LYS A 72 -1.056 -6.101 -10.288 1.00 2.40 N ATOM 1060 CA LYS A 72 -1.436 -7.118 -11.263 1.00 2.71 C ATOM 1061 C LYS A 72 -1.578 -6.499 -12.644 1.00 2.70 C ATOM 1062 O LYS A 72 -1.254 -7.120 -13.657 1.00 2.97 O ATOM 1063 CB LYS A 72 -2.745 -7.799 -10.853 1.00 2.82 C ATOM 1064 CG LYS A 72 -2.546 -9.138 -10.160 1.00 2.97 C ATOM 1065 CD LYS A 72 -1.720 -8.996 -8.893 1.00 3.44 C ATOM 1066 CE LYS A 72 -1.473 -10.344 -8.235 1.00 4.03 C ATOM 1067 NZ LYS A 72 -0.732 -11.273 -9.133 1.00 5.17 N1+ ATOM 0 H LYS A 72 -1.742 -5.945 -9.550 1.00 2.40 H new ATOM 0 HA LYS A 72 -0.650 -7.872 -11.294 1.00 2.71 H new ATOM 0 HB2 LYS A 72 -3.297 -7.135 -10.189 1.00 2.82 H new ATOM 0 HB3 LYS A 72 -3.361 -7.947 -11.740 1.00 2.82 H new ATOM 0 HG2 LYS A 72 -3.517 -9.569 -9.915 1.00 2.97 H new ATOM 0 HG3 LYS A 72 -2.052 -9.831 -10.841 1.00 2.97 H new ATOM 0 HD2 LYS A 72 -0.766 -8.525 -9.130 1.00 3.44 H new ATOM 0 HD3 LYS A 72 -2.235 -8.337 -8.194 1.00 3.44 H new ATOM 0 HE2 LYS A 72 -0.907 -10.200 -7.315 1.00 4.03 H new ATOM 0 HE3 LYS A 72 -2.427 -10.792 -7.956 1.00 4.03 H new ATOM 0 HZ1 LYS A 72 -0.348 -12.063 -8.575 1.00 5.17 H new ATOM 0 HZ2 LYS A 72 -1.378 -11.643 -9.859 1.00 5.17 H new ATOM 0 HZ3 LYS A 72 0.049 -10.762 -9.593 1.00 5.17 H new ATOM 1081 N ARG A 73 -2.065 -5.270 -12.672 1.00 2.43 N ATOM 1082 CA ARG A 73 -2.243 -4.542 -13.921 1.00 2.46 C ATOM 1083 C ARG A 73 -0.890 -4.139 -14.493 1.00 2.55 C ATOM 1084 O ARG A 73 -0.704 -4.099 -15.709 1.00 2.75 O ATOM 1085 CB ARG A 73 -3.114 -3.304 -13.698 1.00 2.26 C ATOM 1086 CG ARG A 73 -4.552 -3.619 -13.315 1.00 2.46 C ATOM 1087 CD ARG A 73 -5.313 -4.272 -14.459 1.00 2.75 C ATOM 1088 NE ARG A 73 -4.946 -5.676 -14.635 1.00 2.78 N ATOM 1089 CZ ARG A 73 -5.336 -6.419 -15.667 1.00 3.40 C ATOM 1090 NH1 ARG A 73 -6.102 -5.898 -16.618 1.00 3.94 N1+ ATOM 1091 NH2 ARG A 73 -4.959 -7.688 -15.750 1.00 3.93 N ATOM 0 H ARG A 73 -2.346 -4.751 -11.840 1.00 2.43 H new ATOM 0 HA ARG A 73 -2.745 -5.195 -14.635 1.00 2.46 H new ATOM 0 HB2 ARG A 73 -2.666 -2.694 -12.914 1.00 2.26 H new ATOM 0 HB3 ARG A 73 -3.114 -2.704 -14.608 1.00 2.26 H new ATOM 0 HG2 ARG A 73 -4.561 -4.281 -12.449 1.00 2.46 H new ATOM 0 HG3 ARG A 73 -5.059 -2.700 -13.019 1.00 2.46 H new ATOM 0 HD2 ARG A 73 -6.384 -4.199 -14.269 1.00 2.75 H new ATOM 0 HD3 ARG A 73 -5.115 -3.728 -15.382 1.00 2.75 H new ATOM 0 HE ARG A 73 -4.357 -6.111 -13.925 1.00 2.78 H new ATOM 0 HH11 ARG A 73 -6.395 -4.923 -16.560 1.00 3.94 H new ATOM 0 HH12 ARG A 73 -6.398 -6.473 -17.407 1.00 3.94 H new ATOM 0 HH21 ARG A 73 -4.370 -8.094 -15.023 1.00 3.93 H new ATOM 0 HH22 ARG A 73 -5.258 -8.258 -16.541 1.00 3.93 H new ATOM 1105 N ARG A 74 0.053 -3.839 -13.604 1.00 2.47 N ATOM 1106 CA ARG A 74 1.395 -3.446 -14.015 1.00 2.62 C ATOM 1107 C ARG A 74 2.089 -4.589 -14.749 1.00 2.91 C ATOM 1108 O ARG A 74 2.741 -4.379 -15.773 1.00 3.11 O ATOM 1109 CB ARG A 74 2.225 -3.031 -12.797 1.00 2.56 C ATOM 1110 CG ARG A 74 3.658 -2.652 -13.135 1.00 2.63 C ATOM 1111 CD ARG A 74 3.714 -1.427 -14.034 1.00 3.24 C ATOM 1112 NE ARG A 74 5.080 -1.112 -14.446 1.00 3.74 N ATOM 1113 CZ ARG A 74 5.979 -0.533 -13.653 1.00 4.48 C ATOM 1114 NH1 ARG A 74 5.667 -0.222 -12.402 1.00 4.89 N1+ ATOM 1115 NH2 ARG A 74 7.195 -0.270 -14.112 1.00 5.14 N ATOM 0 H ARG A 74 -0.089 -3.861 -12.594 1.00 2.47 H new ATOM 0 HA ARG A 74 1.308 -2.596 -14.692 1.00 2.62 H new ATOM 0 HB2 ARG A 74 1.740 -2.185 -12.309 1.00 2.56 H new ATOM 0 HB3 ARG A 74 2.235 -3.851 -12.079 1.00 2.56 H new ATOM 0 HG2 ARG A 74 4.210 -2.455 -12.216 1.00 2.63 H new ATOM 0 HG3 ARG A 74 4.150 -3.490 -13.629 1.00 2.63 H new ATOM 0 HD2 ARG A 74 3.099 -1.598 -14.918 1.00 3.24 H new ATOM 0 HD3 ARG A 74 3.288 -0.572 -13.509 1.00 3.24 H new ATOM 0 HE ARG A 74 5.361 -1.350 -15.397 1.00 3.74 H new ATOM 0 HH11 ARG A 74 4.734 -0.426 -12.043 1.00 4.89 H new ATOM 0 HH12 ARG A 74 6.360 0.221 -11.799 1.00 4.89 H new ATOM 0 HH21 ARG A 74 7.441 -0.511 -15.072 1.00 5.14 H new ATOM 0 HH22 ARG A 74 7.884 0.174 -13.505 1.00 5.14 H new ATOM 1129 N ASN A 75 1.944 -5.799 -14.218 1.00 2.97 N ATOM 1130 CA ASN A 75 2.555 -6.977 -14.822 1.00 3.31 C ATOM 1131 C ASN A 75 1.839 -7.361 -16.112 1.00 3.49 C ATOM 1132 O ASN A 75 2.452 -7.887 -17.041 1.00 3.76 O ATOM 1133 CB ASN A 75 2.529 -8.150 -13.840 1.00 3.37 C ATOM 1134 CG ASN A 75 3.373 -7.894 -12.608 1.00 3.32 C ATOM 1135 OD1 ASN A 75 4.372 -7.176 -12.665 1.00 3.40 O ATOM 1136 ND2 ASN A 75 2.976 -8.480 -11.485 1.00 3.55 N ATOM 0 H ASN A 75 1.409 -5.989 -13.371 1.00 2.97 H new ATOM 0 HA ASN A 75 3.591 -6.736 -15.062 1.00 3.31 H new ATOM 0 HB2 ASN A 75 1.500 -8.344 -13.538 1.00 3.37 H new ATOM 0 HB3 ASN A 75 2.888 -9.048 -14.342 1.00 3.37 H new ATOM 0 HD21 ASN A 75 3.505 -8.343 -10.624 1.00 3.55 H new ATOM 0 HD22 ASN A 75 2.142 -9.067 -11.483 1.00 3.55 H new ATOM 1143 N ALA A 76 0.538 -7.095 -16.163 1.00 3.38 N ATOM 1144 CA ALA A 76 -0.262 -7.413 -17.339 1.00 3.59 C ATOM 1145 C ALA A 76 -0.245 -8.910 -17.626 1.00 4.38 C ATOM 1146 O ALA A 76 -0.909 -9.383 -18.548 1.00 4.92 O ATOM 1147 CB ALA A 76 0.245 -6.637 -18.546 1.00 3.28 C ATOM 0 H ALA A 76 0.015 -6.660 -15.403 1.00 3.38 H new ATOM 0 HA ALA A 76 -1.292 -7.120 -17.138 1.00 3.59 H new ATOM 0 HB1 ALA A 76 -0.361 -6.884 -19.418 1.00 3.28 H new ATOM 0 HB2 ALA A 76 0.176 -5.568 -18.346 1.00 3.28 H new ATOM 0 HB3 ALA A 76 1.284 -6.903 -18.739 1.00 3.28 H new TER 1153 ALA A 76 HETATM 1154 FE1 SF4 A 101 4.780 1.716 6.480 1.00 10.77 FE HETATM 1155 FE2 SF4 A 101 2.713 0.255 7.456 1.00 10.52 FE HETATM 1156 FE3 SF4 A 101 2.296 2.840 6.745 1.00 10.25 FE HETATM 1157 FE4 SF4 A 101 2.830 0.918 4.754 1.00 11.02 FE HETATM 1158 S1 SF4 A 101 1.040 1.052 6.095 1.00 10.48 S HETATM 1159 S2 SF4 A 101 3.623 3.021 4.953 1.00 10.90 S HETATM 1160 S3 SF4 A 101 4.208 -0.407 5.900 1.00 9.67 S HETATM 1161 S4 SF4 A 101 3.653 2.113 8.395 1.00 9.54 S